Research Articles: 363, Statistics
363	Banerjee A, Sharma A, Kamble P, Garg P. Prediction of Mtb cell wall permeability using Machine Learning Methods. Molecular Diversity 2024, 28: 2317-2329.
362	Burman J, Manchanda K, Bhakhar KA, Boharupi AN, Gohlke H, Bharatam PV. A comparative electronic structure analysis of reactive metabolites of oxicams. Computational and Theoretical Chemistry 2024, 1237: 114648.
361	Charan ES, Sharma A, Sandhu H, Garg P. FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor. Molecular Diversity 2024, 28: 2065-2076.
360	Devi G, Gorki V, Walter NS, Sivangula S, Sobhia ME, Jachak S, Puri R, Kaur S. Exploring the efficacy of ethnomedicinal plants of Himalayan region against the malaria parasite. Journal of Ethnopharmacology 2024, 321: 117394.
359	Gagare R, Sharma A, Garg P. AndroPred: an artificial intelligence-based model for predicting androgen receptor inhibitors. Journal of Biomolecular Structure and Dynamics 2024, 42: 7340-7348.
358	Gahlawat A, Singh A, Sandhu H, Garg P. CRAFT: A Web-Integrated Cavity Prediction Tool Based on Flow Transfer Algorithm. Journal of Cheminformatics 2024, 16: Article 12.
357	Kamera S, Sharma VK, Bharatam PV, Garlapati A. Identification of potential inhibitors of Mtb InhA: a pharmacoinformatics approach. Journal of Biomolecular Structure and Dynamics 2024, 42: 7957-7971.
356	Kelam LM, Chhabra V, Dhiman S, Kumari D, Sobhia ME. Protein tyrosine phosphatase inhibitors: a patent review and update (2012-2023). Expert Opinion on Therapeutic Patents 2024, 34: 187-209.
355	Kumar A, Kumar R, Boradia VM, Malhotra H, Kumar A, Shankar G, Jhadav A, Jhansi E, Garg P, Karthikeyan S, Raje M, Raje CI. Stoichiometry of ligand binding and role of C-terminal lysines in Mycobacterium tuberculosis and human GAPDH multifunctionality. FEBS Journal 2024, : .
354	Kumar GS, Sobhia ME. Water network chemistry to exploit the nature of catalytic water molecules in Mtb DNA gyrase: a computational study to understand the binding mechanism of fluoroquinolones. Journal of Biomolecular Structure and Dynamics 2024, 42: 725-733.
353	Kumar H, Sobhia ME. Interplay of PROTAC Complex Dynamics for Undruggable Targets: Insights into Ternary Complex Behavior and Linker Design. ACS Medicinal Chemistry Letters 2024, 15: 1306-1318.
352	Kumari S, Sobhia ME. Targeting an Old Foe for Cancer: A Molecular Dynamics Perspective to Unravel the Specific Binding Nature of 2-Methoxy Estradiol to Human β-Tubulin Isotypes. Journal of Chemical Information and Modeling 2024, 64: 4121-4133.
351	Nilakhe A, Gupta S, Rai H, Varma T, Garg P, Modi G, Singh R, Kumar P, Rai S, Debnath J et al. Rhodanine composite fluorescence probes to detect amyloid-beta aggregated species in Alzheimer's disease models. Sensors and Actuators B: Chemical 2024, 407: 135364.
350	Patel DK, Kumar H, Sobhia ME. Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2. Computational Biology and Chemistry 2024, 112: 108132.
349	Paul S, Kumari S, Martinek TA, Sobhia ME. De novo design of potential peptide analogs against the main protease of Omicron variant using in silico studies. Physical Chemistry Chemical Physics 2024, 26: 14006-14017.
348	Prabha NK, Sharma A, Sandhu H, Garg P. TNFipred: a classification model to predict TNF-α inhibitors. Molecular Diversity 2024, 28: 1697-1707.
347	Rajesh K, Sharma A, Garg P. Diagnosing Respiratory Variability: Convolutional Neural Networks for Chest X-Ray Classification Across Diverse Pulmonary Conditions. Journal of Imaging Informatics in Medicine 2024, : .
346	Ramakrishna K, Karuturi P, Siakabinga Q, T A G, Krishnamurthy S, Singh S, Kumari S, Kumar GS, Sobhia ME, Rai SN. Indole-3 Carbinol and Diindolylmethane Mitigated β-Amyloid-Induced Neurotoxicity and Acetylcholinesterase Enzyme Activity: In Silico, In Vitro, and Network Pharmacology Study. Diseases 2024, 12: 184.
345	Sahu D, Gupta C, Yennamalli RM, Sharma S, Roy S, Hasan S, Gupta P, Sharma VK, Kashyap S.... Novel peptide inhibitor of human tumor necrosis factor-α has antiarthritic activity. Scientific Reports 2024, 14: 12935.
344	Shankar G, Kumar CP, Yadav M, Ghosh A, Panda SR, Banerjee A, Rai S, Kumar S, Garg P, Naidu VG, Kulkarni O, Modi G. Discovery of novel substituted (Z)-N'-hydroxy-3 (3-phenylureido)benzimidamide derivatives as multifunctional molecules targeting pathological hallmarks of Alzheimer’s disease. European Journal of Medicinal Chemistry 2024, 280: 116959.
343	Shankar G, Kumar P, Rai S, Ghosh A, Varma T, Wani MA, Kumar S, Mandloi U, Singh GK, Garg P, Kulkarni O, Srikrishna S, Kumar S, Modi G. Discovery of novel hybrid tryptamine-rivastigmine molecules as a potent AChE and BChE inhibitors exhibiting multifunctional properties for the management of Alzheimer’s disease. European Journal of Medicinal Chemistry 2024, : .
342	Subramanian G, Manchanda K, Mo Y, Sathe RY, Bharatam PV. Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside. Journal of Computational Chemistry 2024, 45: 2409-2423.
341	Tewari D, Bawari S, Sah AN, Sharma H, Joshi BC, Gupta P, Sharma VK. Himalayan Pyracantha crenulata (D.Don) M.Roem. leaf and fruit extracts alleviate algesia through COX-2 and Mu-opioid receptor mediated pathways. Journal of Ethnopharmacology 2024, 318: 117004.
340	Wankhade N, Dayasagar U, Sharma A, Kamble P, Varma T, Garg P. DeepADRA2A: predicting adrenergic α2a inhibitors using deep learning. Journal of Biomolecular Structure and Dynamics 2024, 42: 12353-12364.
339	Wankhade N, Sharma A, Wani MA, Banerjee A, Garg P. Predictive Modelling and Drug Repurposing for Type-II Diabetes. ACS Medicinal Chemistry Letters 2024, : .
338	Babkov DA, Zhukovskaya ON, Brigadirova AA, Prilepskaya DR, Kolodina AA, Abbas AHS, Morkovnik AS, Sobhia ME, Ghosh K, Spasov AA. Discovery and evaluation of biphenyl derivatives of 2-iminobenzimidazoles as prototype dual PTP1B inhibitors and AMPK activators with in vivo antidiabetic activity. Chemical Biology & Drug Design 2023, 101: 896-914.
337	Gandhe A, Kumari S, Sobhia ME. Rational design of FXR agonists: a computational approach for NASH therapy. Molecular Diversity 2023, : .
336	Gayatri SK, Chhabra V, Kumar H, Sobhia ME. Identification of prospective covalent inhibitors for SARS-CoV-2 main protease using structure-based approach. Journal of Biomolecular Structure and Dynamics 2023, 41: 7913-7930.
335	Gupta P, Gupta S, Sinha S, Sundaram S, Sharma VK and Munshi A. In silico phytochemical repurposing of natural molecules as entry inhibitors against RBD of the spike protein of SARS-CoV-2 using molecular docking studies. International Journal of Computational Biology and Drug Design 2023, 15: 267-288.
334	Heyns I, Ganugula R, Varma T, Allamreddy S, Kumar N, Garg P, Kumar MNVR, Arora M. Rationally Designed Naringenin-Conjugated Polyester Nanoparticles Enable Folate Receptor-Mediated Peroral Delivery of Insulin. ACS Applied Materials & Interfaces 2023, 15: 45651-45657.
333	Laddha K, Sobhia ME. Breaking the ‘don’t eat me’ signal: in silico design of CD47-directed peptides for cancer immunotherapy. Molecular Diversity 2023, : .
332	Mallick M, Prabhunath TRY, Kumari S, Sobhia ME. An in silico study of protein-protein interactions and design of novel peptides for TrkA in ameloblastoma. Journal of Biomolecular Structure and Dynamics 2023, : .
331	Pooja Arora. Sciences Procedural Outline of Clinical Data Management Under Clinical Research Trials. Global Journal of Pharmacy and Pharmaceutical Sciences 2023, 10: 1-8.
330	Ramesh N, Kumar A, Gani Z, Gahlawat A, Kumbhar H, Rohilla RK, Garg P, Chopra S, Raje M, Raje CI. Characterization of the enzymatic and multifunctional properties of A. baumannii Erythrose-4-phosphate dehydrogenase (E4PDH). Microbial Pathogenesis 2023, 175: 105992.
329	Sandhu H, Garg P. Machine learning enables accurate prediction of quinone formation during drug metabolism. Chemical Research in Toxicology 2023, 36: 1876-1890.
328	Sharma A, Kumar R, Garg P. Deep learning-based prediction model for diagnosing gastrointestinal diseases using endoscopy images. International Journal of Medical Informatics 2023, 177: 105142.
327	Sharma V, Jahan K, Kumar P, Puri A, Sharma VK, Mishra A, Bharatam PV, Sharma D, Rishi V, Roy J. Mechanistic insights into granule-bound starch synthase I (GBSSI.L539P) allele in high amylose starch biosynthesis in wheat (Triticum aestivum L.). Functional & Integrative Genomics 2023, 23: 20.
326	Sheetal A, Reddy AS, Arora P, Puri V, Bharatam PV. Predictive Modeling of Metabolomics data for the Identification of Biomarkers in Chronic Kidney Disease. Medical Research Archives 2023, 11: .
325	Sobhia ME, Kumar S, Kumar H, Gandhe A, Kaushik D, Jain J, Mallick M, Bommana P, Moudgil M, Patel D. Emerging Therapies and Therapeutic Targets for Composite Liver Disease: NASH. Current Topics in Medicinal Chemistry 2023, 23: 2027-2047.
324	Tivari SR, Kokate SV, Delgado-Alvarado E, Gayke MS, Kotmale A, Patel H, Ahmad I, Sobhia ME, Kumar SG, Lara BG, Jain VD, Jadeja Y. A novel series of dipeptide derivatives containing indole-3-carboxylic acid conjugates as potential antimicrobial agents: the design, solid phase peptide synthesis, in vitro biological evaluation, and molecular docking study. RSC Advances 2023, 13: 24250-24263.
323	Choudhary D, Rani I, Monga J, Goyal R, Husain A, Garg P, Khokra SL. Pyrazole Based Furanone Hybrids as Novel Antimalarial: A Combined Experimental, Pharmacological and Computational Study. Central nervous system agents in medicinal chemistry 2022, 22: 39-56.
322	Dhumal TT, Kumar R, Paul A, Roy PK, Garg P, Singh S. Molecular explorations of the Leishmania donovani 6-Phosphogluconolactonase enzyme, a key player in the Pentose Phosphate Pathway. Biochimie 2022, 202: 212-225.
321	Gupta M, Arora P, Sharma A. Service Recovery Satisfaction in the Government and Private Hospitals. Medical Research Archives 2022, 10: .
320	Kumar GS, Sobhia ME, Ghosh K. Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association. Molecular Simulation 2022, 48: 631-646.
319	Kumar H, Kumar N, Garg P, Goyal A. Design, Synthesis, and biological evaluation of pyrazolo-benzothiazole derivatives as a potential therapeutic agent for the treatment of Alzheimer’s disease. Medicinal Chemistry Research 2022, 31: 1931-1947.
318	Kumar N, Gahlawat A, Kumar RN, Singh YP, Modi G, Garg P. Drug repurposing for Alzheimer’s disease: in silico and in vitro investigation of FDA approved drugs as acetylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 2022, 40: 2878-2892.
317	Kumar N, Garg P. Probing the Molecular Basis of Cofactor Affinity and Conformational Dynamics of Mycobacterium tuberculosis Elongation Factor Tu: An Integrated Approach Employing Steered Molecular Dynamics and Umbrella Sampling Simulations. The Journal of Physical Chemistry B 2022, 126: 1447-1461.
316	Kumari S, Sobhia ME. Computer-Aided Molecular Design of CCR2-CCR5 Dual Antagonists for the Treatment of NASH. Journal of Bioinformatics and Systems Biology 2022, 5: 63-77.
315	Nel M, Staden ABv, Twilley D, Oosthuizen CB, Meyer D, Kumar S, Sobhia ME, Pretorius J, Lall N. Potential of succulents for eczema-associated symptoms. South African Journal of Botany 2022, 147: 1105-1111.
314	Paul S, Nadendla S, Sobhia ME. Identification of Potential ACE2-Derived Peptide Mimetics in SARS-CoV-2 Omicron Variant Therapeutics using Computational Approaches. The Journal of Physical Chemistry Letters 2022, 13: 7420-7428.
313	Sandhu H, Kumar RN, Garg P. Machine learning-based modeling to predict inhibitors of acetylcholinesterase. Molecular Diversity 2022, 26: 331-340.
312	Singh R, Shaheer M, Sobhia ME. Molecular dynamic assisted investigation on impact of mutations in deazaflavin dependent nitroreductase against pretomanid: a computational study. Journal of Biomolecular Structure and Dynamics 2022, : 1-23.
311	Singh YP, Kumar N, Priya K, Chauhan BS, Shankar G, Kumar S, Singh GK, Srikrishna S, Garg P, Singh G, Rai G and Modi G. Exploration of Neuroprotective Properties of a Naturally Inspired Multifunctional Molecule (F24) against Oxidative Stress and Amyloid ß Induced Neurotoxicity in Alzheimer's Disease Models. ACS Chemical Neuroscience 2022, 13: 27-42.
310	Kai G, Patel G, Patil MD, Tangadpalliwar S, Nile SH, Garg P and Banerjee UC. Machine learning modeling for ultrasonication mediated fermentation of Penicillium brevicompactum to enhance the release of mycophenolic acid. Ultrasound in Medicine & Biology 2021, 47: 777-786.
309	Kumar GS, Singh H, Sobhia ME. Structure Based Insights into the Association of Fluoroquinolones with Mycobacterial DNA-Gyrase Complexes. Journal of Bioinformatics and Systems Biology 2021, 4: 103-116.
308	Radhakrishnan S, Sobhia ME. An in silico Approach for Epitope Based Vaccine Design Against Ebola virus. Archives of Microbiology & Immunology 2021, 5: 182-206.
307	Shaheer M, Singh R, Sobhia ME. Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 2021, 8: 1-3.
306	Sharma VK, Bharatam PV. Identification of Selective Inhibitors of Ld DHFR Enzyme Using Pharmacoinformatic Methods. Journal of Computational Biology 2021, 36: 43-59.
305	Sharma VK, Kathuria D, Bharatam PV. Identification of selective Ld DHFR inhibitors using quantum chemical and molecular modeling approach. Journal of Biomolecular Structure and Dynamics 2021, : 1-9.
304	Singh YP, Shankar G, Jahan S, Singh G, Kumar N, Barik A, Upadhyay P, Singh L, Kamble K, Singh GK, Ranjan N, Garg P, Gupta S and Modi G. Further SAR Studies on Natural Template Based Neuroprotective Molecules for the Treatment of Alzheimer’s Disease. Bioorganic & Medicinal Chemistry 2021, 26: 116385.
303	Sobhia ME, Ghosh K, Sivangula S, Kumar GS. Deciphering covid-19 enigma by targeting sars-cov-2 main protease using in-silico approaches. International Journal of Pharmaceutical Sciences and Research 2021, 12: 3104-3119.
302	Sobhia ME, Ghosh K, Sivangula S, Kumar S, Singh H. Identification of potential SARS-CoV-2 M pro inhibitors integrating molecular docking and water thermodynamics. Journal of Biomolecular Structure and Dynamics 2021, : 1-11.
301	Sobhia ME, Kumar GS, Sivangula S, Ghosh K, Singh H, Haokip T, Gibson J. Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors. Future Medicinal Chemistry 2021, 13: .
300	Wani MA, Garg P and Roy KK. Machine learning-enabled predictive modeling to precisely identify the antimicrobial peptides. Medical & Biological Engineering & Computing 2021, 59: 2397-2408.
299	Gahlawat A, Kumar N, Kumar R, Sandhu H, Singh IP, Singh S, Sjostedt A, Garg P. Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease. Journal of Chemical Information and Modeling 2020, 60: 5781-5793.
298	Kumar G, Godavari AG, Tambat R, Kumar S, Nandanwar H, Sobhia ME, Jachak SM. Synthesis, biological evaluation and computational studies of acrylohydrazide derivatives as potential Staphylococcus aureus NorA efflux pump inhibitors. Bioorganic Chemistry 2020, 1: 10422.
297	Kumar V, Sushma Sri N, Tripathi N, Sharma VK, Bharatam PV, Garg P, Singh S. Structural exploration of glutamine synthetase from Leishmania donovani: Insights from in silico and in vitro analysis. International Journal of Biological Macromolecules 2020, 146: 860-874.
296	Kurmi M, Sahu A, Balhara A, Singh IP, Kulkarni S, Singh NK, Garg P and Singh S. Stability behaviour of antiretroviral drugs and their combinations. 11: Characterization of interaction products of zidovudine and efavirenz and evaluation of their anti HIV-1 activity and toxicity. Journal of Pharmaceutical and Biomedical Analysis 2020, 178: 112911.
295	Nayak D, Tripathi N, Kathuria D, Siddharth S, Nayak A, Bharatam PV, Kundu C. Quinacrine and Curcumin Synergistically Increased the Breast Cancer Stem Cells Death by Inhibiting ABCG2 and Modulating DNA Damage Repair Pathway. The International Journal of Biochemistry & Cell Biology 2020, 119: 105682.
294	Roy HS, Dubey G, Sharma VK, Bharatam PV, Ghosh D. Molecular docking and molecular dynamics to identify collagenase inhibitors as lead compounds to address osteoarthritis. Journal of Biomolecular Structure and Dynamics 2020, : 2339-2351.
293	Vinay C, Arora P, Bharatam PV. A Bayesian Meta-Analysis on Accuracy Estimation of Fourth Generation HIV Rapid Tests in Acute HIV Diagnosis. Journal of Critical Reviews 2020, 7: 2559-2567.
292	Vishnoi S, Garg P, Arora P. Physicochemical n-Grams Tool: A tool for protein physicochemical descriptor generation via Chou's 5-steps rule. Chemical Biology & Drug Design 2020, 95: 79-86.
291	Abbat S, Jaladanki CK, Bharatam PV. Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis. Journal of Molecular Graphics and Modelling 2019, 87: 76-88.
290	Arora M, Ganugula R, Kumar N, Kaur G, Pellois JP, Garg P, Ravi Kumar MNV. Next-Generation Noncompetitive Nanosystems Based on Gambogic Acid: In Silico Identification of Transferrin Receptor Binding Sites, Regulatory Shelf Stability, and Their Preliminary Safety in Healthy Rodents. ACS Applied Bio Materials 2019, 2: 3540-3550.
289	Bhagat S, Arfeen M, Das G, Ramkumar M, Khan SI, Tekwani BL, Bharatam PV. Design, synthesis and biological evaluation of 4-aminoquinoline-guanylthiourea derivatives as antimalarial agents. Bioorganic Chemistry 2019, 91: 103094.
288	Bhilare K, Patil M, Tangadpalliwar S, Shinde A, Garg P and Banerjee UC. Machine learning modelling for the ultrasonication-mediated disruption of recombinant E. coli for the efficient release of nitrilase. Ultrasonics 2019, 98: 72-81.
287	Kumar Singh D, Sahu A, Abdullah Wani A, Bharatam PV, Narayana Kotimoole C, Balaji Batkulwar K, Yashwantrao Deshpande A, Giri S, Singh S. Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties. European Journal of Pharmaceutics and Biopharmaceutics 2019, 142: 165-178.
286	Mor S, Sindhu S, Nagoria S, Garg P, Sandhu H and Kumar A. Synthesis, Biological Evaluation, and Molecular Docking Studies of Some N-thiazolyl Hydrazones and Indenopyrazolones. Journal of Heterocyclic Chemistry 2019, 56: 1622-1633.
285	Patil MD, Rathod VP, Bihade UR, Banerjee UC. Purification and characterization of arginine deiminase from Pseudomonas putida: Structural insights of the differential affinities of L-arginine analogues. Journal of Bioscience and Bioengineering 2019, 127: 129-137.
284	Tangadpalliwar SR, Vishwakarma S, Nimbalkar R, Garg P. ChemSuite: A package for Chemoinformatics calculations and Machine Learning. Chemical Biology & Drug Design 2019, 93: 960-964.
283	Thakore SD, Thakur PS, Shete G, Gangwal R, Narang AS, Sangamwar AT, Bansal AK. Assessment of Biopharmaceutical Performance of Supersaturating Formulations of Carbamazepine in Rats Using Physiologically Based Pharmacokinetic Modeling. AAPS PharmSciTech 2019, 20: 179.
282	Tripathi N, Guchhait SK, Bharatam PV. Pharmacoinformatics analysis of merbarone binding site in human topoisomerase IIα. Journal of Molecular Graphics and Modelling 2019, 86: 1-18.
281	Tripathi N, Shaikh N, Bharatam PV, Garg P. HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction. Molecular Informatics 2019, 38: Article ID 1800046.
280	Baira SM, Kalariya PD, Nimbalkar R, Garg P, Srinivas R, Talluri MVNK. Characterization of forced degradation products of canagliflozine by liquid chromatography/quadrupole time-of-flight tandem mass spectrometry and in silico toxicity predictions. Rapid Communications in Mass Spectrometry 2018, 32: 212-220.
279	Bhilare KD, Patil MD, Tangadpalliwar S, Dev MJ, Garg P and Banerjee UC. Machine learning modelling for the high-pressure homogenization-mediated disruption of recombinant E. coli. Process Biochemistry 2018, 71: 182-190.
278	Chavan BB, Tiwari S, Shankar G, Nimbalkar R, Garg P, Ragampeta S and Talluri MVNK. In vitro and in vivo metabolic investigation of the Palbociclib by UHPLC-Q-TOF/MS/MS and in silico toxicity studies of its metabolites. Journal of Pharmaceutical and Biomedical Analysis 2018, 157: 59-74.
277	Johnsi Rani P, Vishnuvardhan C, Nimbalkar RD, Garg P, Satheeshkumar N. Metabolite characterization of ambrisentan, in in vitro and in vivo matrices by UHPLC/QTOF/MS/MS: Detection of glutathione conjugate of epoxide metabolite evidenced by in vitro GSH trapping assay. Journal of Pharmaceutical and Biomedical Analysis 2018, 155: 320-328.
276	Kharangarh S, Sandhu H, Tangadpalliwar S, Garg P. Predicting Inhibitors for Multidrug Resistance Associated Protein-2 Transporter by Machine Learning Approach. Combinatorial Chemistry & High Throughput Screening 2018, 21: 557-566.
275	Kumar V, Jhamb SS, Sobhia ME. Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation. Journal of Biomolecular Structure and Dynamics 2018, 36: 3274-3290.
274	Kumar V, Sharma M, Rakesh BR, Malik CK, Soumya N, Babu NK, Garg P and Singh S. Pyridoxal kinase: A vitamin B6 salvage pathway enzyme from Leishmania donovani. International Journal of Biological Macromolecules 2018, 119: 320-334.
273	Sethi R, Tripathi N, Pallapati AR, Gaikar A, Bharatam PV, Roy I. Does N-terminal huntingtin function as a 'holdase' for inhibiting cellular protein aggregation?. FEBS Journal 2018, 285: 1791-1811.
272	Shinde RN, Kumar GS, Eqbal S, Sobhia ME. Screening and identification of potential PTP1B allosteric inhibitors using in silico and in vitro approaches. PLoS One 2018, 13: e0199020.
271	Soni S, Dwivedee BP, Sharma VK, Patel G, Banerjee UC. Exploration of the expeditious potential of Pseudomonas fluorescens lipase in the kinetic resolution of racemic intermediates and its validation through molecular docking. Chirality 2018, 30: 85-94.
270	Thanki K, Prajapati R, Sangamwar AT, Jain S. Long chain fatty acid conjugation remarkably decreases the aggregation induced toxicity of Amphotericin B. International Journal of Pharmaceutics 2018, 544: 1-13.
269	Angmo S, Tripathi N, Abbat S, Sharma S, Singh SS, Halder A, Yadav K, Shukla G, Sandhir R, Rishi V, Bharatam PV, Yadav H, Singhal NK. Identification of Guanosine 5'-diphosphate as Potential Iron Mobilizer: Preventing the Hepcidin-Ferroportin Interaction and Modulating the Interleukin-6/Stat-3 Pathway. Scientific Reports 2017, 7: 40097.
268	Baira SM, Srinivasulu G, Nimbalkar R, Garg P, Srinivas R and Talluri MVNK. Characterization of degradation products of regorafenib by LC-QTOF-MS and NMR spectroscopy: investigation of rearrangement and odd-electron ion formation during collision-induced dissociations under ESI-MS/MS. New Journal of Chemistry 2017, 41: 12091-12103.
267	Chavan BB, Kalariya PD, Nimbalkar RD, Garg P, Srinivas R, Kumar Talluri MVN. Identification and characterization of fluvastatin metabolites in rats by UHPLC/Q-TOF/MS/MS and in silico toxicological screening of the metabolites. Journal of Mass Spectrometry 2017, 52: 296-314.
266	Chavan BB, Kalariya PD, Tiwari S, Nimbalkar RD, Garg P, Srinivas R, Talluri MVNK. Identification and characterization of vilazodone metabolites in rats and microsomes by ultrahigh-performance liquid chromatography/quadrupole time-of-flight tandem mass spectrometry. Rapid Communications in Mass Spectrometry 2017, 31: 1974-1984.
265	Dakal TC, Kumar R, Ramotar D. Structural modeling of human organic cation transporters. Computational Biology and Chemistry 2017, 68: 153-163.
264	Das S, Tripathi N, Preet R, Siddharth S, Nayak A, Bharatam PV, Kundu CN. Quinacrine induces apoptosis in cancer cells by forming a functional bridge between TRAIL-DR5 complex and modulating the mitochondrial intrinsic cascade. Oncotarget 2017, 8: 248-267.
263	Das S, Tripathi N, Siddharth S, Nayak A, Nayak D, Sethy C, Bharatam PV, Kundu CN. Etoposide and doxorubicin enhance the sensitivity of triple negative breast cancers through modulation of TRAIL-DR5 axis. Apoptosis 2017, 22: 1205-1224.
262	Gupta P and Garg P. Mutational studies of novel screened molecules against wild and mutated HIV-1 integrase using molecular docking studies. Journal of Pharmacy Research 2017, 11: 1067-1077.
261	Jana S, Jana J, Patra K, Mondal S, Bhat J, Sarkar A, Sengupta P, Biswas A, Mukherjee M, Tripathi SP, Gangwal R, Hazra J, Sangamwar AT, Mukherjee G, Bhattacharjee S, Mandal DP, Chatterjee S. LINCRNA00273 promotes cancer metastasis and its G-Quadruplex promoter can serve as a novel target to inhibit cancer invasiveness. Oncotarget 2017, 8: 110234-110256.
260	Kumar V, Gour R, Gangwal R, Rathod V, Ravindranathan Kartha KP. Cross-linked galactosides as potential ligands for cholera and cholera like toxins: Docking studies and self-assembling properties. Trends in Carbohydrate Research 2017, 9: 54-62.
259	Lingineni K, Belekar V, Tangadpalliwar SR, Garg P. The role of multidrug resistance protein (MRP-1) as an active efflux transporter on blood-brain barrier (BBB) permeability. Molecular Diversity 2017, 21: 355-365.
258	Malhotra H, Patidar A, Boradia VM, Kumar R, Nimbalkar RD, Kumar A, Gani Z, Kaur R, Garg P, Raje M, Raje CI. Mycobacterium tuberculosis Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) functions as a receptor for human lactoferrin. Frontiers in Cellular and Infection Microbiology 2017, : DOI: 10.3389/fcimb.2017.00245.
257	Nimbalkar RD, Tangadpalliwar SR and Garg P. Comparative conformational variation and flexibility analysis of binding site D-loop and its importance in designing of potential tankyrases inhibitors. International Journal of Computational Biology and Drug Design 2017, 10: 287-313.
256	Patil MD, Dev MJ, Tangadpalliwar S, Patel G, Garg P, Chisti Y, Banerjee UC. Ultrasonic disruption of Pseudomonas putida for the release of arginine deiminase: Kinetics and predictive models. Bioresource Technology 2017, 233: 74-83.
255	Shaikh N, Sharma M, Garg P. Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters. Journal of Chemical Information and Modeling 2017, 57: 594-607.
254	Sharma M, Shaikh N, Yadav S, Singh S, Garg P. A systematic reconstruction and constraint-based analysis of Leishmania donovani metabolic network: identification of potential antileishmanial drug targets. Molecular BioSystems 2017, 13: 955-969.
253	Sharma VK, Abbat S, Bharatam PV. Pharmacoinformatic Study on the Selective Inhibition of the Protozoan Dihydrofolate Reductase Enzymes. Molecular Informatics 2017, 36: Article ID 1600156.
252	Singh U, Gangwal RP, Dhoke GV, Prajapati R, Damre M and Sangamwar AT. 3D-QSAR and Molecular Docking Analysis of (4-Piperidinyl)-Piperazines as Acetyl-CoA Carboxylases Inhibitors. Arabian Journal of Chemistry 2017, 10: S617-S626.
251	Soni S, Dwivedee BP, Sharma VK, Banerjee UC. Kinetic resolution of (: RS)-1-chloro-3-(4-(2-methoxyethyl)phenoxy)propan-2-ol: a metoprolol intermediate and its validation through homology model of Pseudomonas fluorescens lipase. RSC Advances 2017, 7: 36566-36574.
250	Tangadpalliwar SR, Nimbalkar RD and Garg P. e-scider: A tool to retrieve, prioritize and analyze the articles from PubMed database. International Journal of Computer Application 2017, 7: 26-32.
249	Tripathi N, Bharatam PV, Mori A, Jangra H. Assessing Therapeutic Potential of Molecules: Molecular Property Diagnostic Suite for Tuberculosis (MPDSTB). Journal of Chemical Sciences 2017, 129: 515-531.
248	Abbat S and Bharatam PV. Electronic structure and conformational analysis of P218: An antimalarial drug candidate. International Journal of Quantum Chemistry 2016, 116: 1362-1369.
247	Aggarwal G, Prajapati R, Tripathy RK, Bajaj P, Iyengar AR, Sangamwar AT, Pande AH. Toward Understanding the Catalytic Mechanism of Human Paraoxonase 1: Site-Specific Mutagenesis at Position 192. PLoS One 2016, 11: e0147999.
246	Borkar RM, Bhandi MM, Dubey AP, Ganga Reddy V, Komirishetty P, Nandekar PP, Sangamwar AT, Kamal A, Banerjee SK, Srinivas R. An evaluation of the CYP2D6 and CYP3A4 inhibition potential of metoprolol metabolites and their contribution to drug-drug and drug-herb interaction by LC-ESI/MS/MS. Biomedical Chromatography 2016, 30: 1556-72.
245	Dhaundiyal A, Jena SK, Samal SK, Sonvane B, Chand M, Sangamwar AT. Alpha-lipoic acid-stearylamine conjugate-based solid lipid nanoparticles for tamoxifen delivery: formulation, optimization, in-vivo pharmacokinetic and hepatotoxicity study. Journal of Pharmacy and Pharmacology 2016, 68: 1535-1550.
244	Gandhi T, Melge AR, Gopi Mohan C. In silico identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach. Journal of Advanced Research 2016, 7: 931-944.
243	Jain V, Maiti PK, Bharatam PV. Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations. Journal of Chemical Physics 2016, 145: 124902.
242	Kaur PK, Tripathi N, Desale J, Neelagiri S, Yadav S, Bharatam PV and Singh S. Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability. PLOS One 2016, 11: e0150764.
241	Kesharwani SS, Nandekar PP, Pragyan P, Rathod V, Sangamwar AT. Characterization of differences in substrate specificity among CYP1A1, CYP1A2 and CYP1B1: an integrated approach employing molecular docking and molecular dynamics simulations. Journal of Molecular Recognition 2016, 29: 370-90.
240	Kumar N, Kumar S, Abbat S, Kumar N, Sondhi SM, Bharatam PV, Roy P, Pruthi V. Ferulic acid amide derivatives as anticancer and antioxidant agents: synthesis, thermal, biological and computational studies. Medicinal Chemistry Research 2016, 25: 1175-1192.
239	Kumar R, Garg P and Bharatam PV. Pharmacoinformatics Analysis to Identify Inhibitors of Mtb-ASADH. Journal of Biomolecular Structure and Dynamics 2016, 34: 1-14.
238	Kumar R, Sethi R, Shah P, Roy I, Singh IP, Bharatam PV, Tewari R and Garg P. Biological Evaluation of Small Molecule Inhibitors of Mtb-ASADH Enzyme. Letters in Drug Design & Discovery 2016, 13: 587-590.
237	Kumar V, Sobhia ME. Molecular dynamics-based investigation of InhA substrate binding loop for diverse biological activity of direct InhA inhibitors. Journal of Biomolecular Structure and Dynamics 2016, 34: 2434-52.
236	Meena CL, Thakur A, Nandekar PP, Sharma SS, Sangamwar AT, Jain R. Synthesis and biology of ring-modified l-Histidine containing thyrotropin-releasing hormone (TRH) analogues. European Journal of Medicinal Chemistry 2016, 111: 72-83.
235	Nandekar PP, Khomane K, Chaudhary V, Rathod VP, Borkar RM, Bhandi MM, Srinivas R, Sangamwar AT, Guchhait SK, Bansal AK. Identification of leads for antiproliferative activity on MDA-MB-435 human breast cancer cells through pharmacophore and CYP1A1-mediated metabolism. European Journal of Medicinal Chemistry 2016, 115: 82-93.
234	Nayak A, Satapathy SR, Das D, Siddharth S, Tripathi N, Bharatam PV, Kundu C. Nanoquinacrine induced apoptosis in cervical cancer stem cells through the inhibition of hedgehog-GLI1 cascade: Role of GLI-1. Scientific Reports 2016, 6: 20600.
233	Patil MD, Patel G, Surywanshi B, Shaikh N, Garg P, Chisti Y and Banerjee UC. Disruption of Pseudomonas putida by high pressure homogenization: a comparison of the predictive capacity of three process models for the efficient release of arginine deiminase. AMB Express 2016, 6: Article number: 84.
232	Rathod V, Belekar V, Garg P and Sangamwar AT. Classification of Human Pregnane x Receptor (hPXR) activators and non-activators by Machine learning techniques: A multifaceted Approach. Combinatorial Chemistry & High Throughput Screening 2016, 19: 307-318.
231	Sethi R, Tripathi N, Bharatam PV, Roy I. Amino-terminal wild type huntingtin as a protein folding aid-A function unexplored. FEBS Journal 2016, 283: 105.
230	Shaikh N, Garg P. A proteochemometrics based approach for therapeutic target prediction (P41). Journal of Cheminformatics 2016, 8: 23-24.
229	Shaikh N, Sharma M and Garg P. An improved approach for predicting drug-target interaction: proteochemometrics to molecular docking. Molecular BioSystems 2016, 12: 1006-1014.
228	Sharma R, Patel N, Vishwakarma RA, Bharatam PV, Bharate SB. Metal-free oxidative cyclization of acetophenones with diamines: a facile access to phenylpyridines. Chemical Communications 2016, 52: 1009-1012.
227	Sharma VK, Nandekar PP, Sangamwar AT, Pérez-Sánchez H, Agarwal SM. Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA. RSC Advances 2016, 6: 65725-65735.
226	Soumya N, Tandan H, Damre MV, Gangwal RP, Sangamwar AT, Singh S. Leucine-684: A conserved residue of an AMP-acetyl CoA synthetase (AceCS) from Leishmania donovani is involved in substrate recognition, catalysis and acetylation. Gene 2016, 580: 125-133.
225	Swain D, Patel P, Gangam N, Sharma M, Garg P, Srinivas K and Samanthula G. Liquid Chromatographic Method Development for Forced Degradation Products of Dabigatran Etexilate: Characterisation and In Silico Toxicity Evaluation. Chromatographia 2016, 79: 169-178.
224	Talluri MVNK, Kalariya PD, Dharavath S, Shaikh N, Garg P, Ramisetti NR, Ragampeta S. Automated statistical experimental design approach for rapid separation of coenzyme Q10 and identification of its biotechnological process related impurities using UHPLC and UHPLC-APCI-MS. Journal of Separation Science 2016, 39: 3528-3535.
223	Tripathi SP, Prajapati R, Verma N and Sangamwar AT. Predicting substrate selectivity between UGT1A9 and UGT1A10 using molecular modelling and molecular dynamics approach. Molecular Simulation 2016, 42: 270-288.
222	Turakhiya A, Tangadpalliwar S, Sivakumar G, Amara VR, Tikoo K, Garg P and Bharatam PV. BiAnaCA: A Freely Accessible Tool for Data Analysis of End-Point Biochemical Assay. Journal of Bioinformatics, Computational and Systems Biology 2016, 1: 104.
221	Abbat S, Dhaked DK, Arfeen M, Bharatam PV. Mechanism of the Paal-Knorr reaction: the importance of water mediated hemialcohol pathway. RSC Advances 2015, 5: 88353-88366.
220	Abbat S, Jain V, Bharatam PV. Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis. Journal of Biomolecular Structure and Dynamics 2015, 33: 1913-1928.
219	Ajay D, Gangwal RP, Sangamwar AT. IPAT: a freely accessible software tool for analyzing multiple patent documents with inbuilt landscape visualizer. Pharmaceutical Patent Analyst 2015, 4: 377-386.
218	Baviskar AT, Amrutkar SM, Trivedi N, Chaudhary V, Nayak A, Guchhait SK, Banerjee UC, Bharatam PV, Kundu CN. Switch in Site of Inhibition: A Strategy for Structure-Based Discovery of Human Topoisomerase IIa Catalytic Inhibitors. ACS Medicinal Chemistry Letters 2015, 6: 481-485.
217	Belekar V, Lingineni K and Garg P. Classification of Breast Cancer Resistant Protein (BCRP) Inhibitors and Non-inhibitors using Machine Learning Approaches. Combinatorial Chemistry & High Throughput Screening 2015, 18: 476-485.
216	Bharate JB, Abbat S, Bharatam PV, Vishwakarma RA, Bharate SB. CuBr catalyzed aerobic oxidative coupling of 2-aminopyridines with cinnamaldehydes: Direct access to 3-formyl-2-phenyl-imidazo[1,2-a]pyridines. Organic & Biomolecular Chemistry 2015, 13: 7790-7794.
215	Bharate JB, Abbat S, Sharma R, Bharatam PV, Vishwakarma R, Bharate SB. Cobalt (II) catalyzed C(sp)-H bond functionalization of alkynes with phenyl hydrazines: A facile access to diaryl 1,2-diketones. Organic & Biomolecular Chemistry 2015, 13: 5235-5242.
214	Borkar RM, Bhandi MM, Dubey AP, Nandekar PP, Sangamwar AT, Banerjee SK, Srinivas R. Plasma protein binding, pharmacokinetics, tissue distribution and CYP450 biotransformation studies of fidarestat by ultra high performance liquid chromatography-high resolution mass spectrometry. Journal of Pharmaceutical and Biomedical Analysis 2015, 102: 386-399.
213	Chauhan PS, Tripathi SP, Sangamwar AT, Puri N, Sharma P, Gupta N. Cloning, molecular modeling, and docking analysis of alkali-thermostable β-mannanase from Bacillus nealsonii PN-11. Applied Microbiology and Biotechnology 2015, 99: 8917-8925.
212	Dara A, Sangamwar AT. Technology whitespaces India should focus: a comparative anti-cancer patent rational analysis of Indian and international public funded universities. Recent Patents on Anti-Cancer Drug Discovery 2015, 10: 163-169.
211	Devasari N, Dora CP, Singh C, Paidi SR, Kumar V, Sobhia ME, Suresh S. Inclusion complex of erlotinib with sulfobutyl ether-β-cyclodextrin: Preparation, characterization, in silico, in vitro and in vivo evaluation. Carbohydrate Polymers 2015, 134: 547-556.
210	Gangwal RP, Damre MV, Das NR, Dhoke GV, Bhadauriya A, Varikoti RA, Sharma SS, Sangamwar AT. Structure based virtual screening to identify selective phosphodiesterase 4B inhibitors. Journal of Molecular Graphics and Modelling 2015, 57: 89-98.
209	Gangwal RP, Damre MV, Das NR, Sharma SS, Sangamwar AT. Biological evaluation and structural insights for design of subtype-selective peroxisome proliferator activated receptor-α (PPAR-α) agonists. Bioorganic & Medicinal Chemistry Letters 2015, 25: 270-275.
208	Garg P, Dhakne R and Belekar V. Role of Breast Cancer Resistance Protein (BCRP) as Active Efflux Transporter on Blood-Brain Barrier (BBB) Permeability. Molecular Diversity 2015, 19: 163-172.
207	Grewal BK, Bhat J, Sobhia ME. Molecular dynamics approach to probe PKCβII-ligand interactions and influence of crystal water molecules on these interactions. Expert Opinion on Therapeutic Targets 2015, 19: 13-23.
206	Grover J, Bhatt N, Kumar V, Patel NK, Gondaliya BJ and Sobhia ME. 2,5-Diaryl-1,3,4-oxadiazoles as selective COX-2 inhibitors and anti-inflammatory agents. RSC Advances 2015, 5: 45535-45544.
205	Iyer P, Bolla J, Kumar V, Gill MS, Sobhia ME. In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one. Molecular Diversity 2015, 19: 855-70.
204	Jaladanki CK, Taxak N, Varikoti RA, Bharatam PV. Toxicity Originating from Thiophene Containing Drugs: Exploring the Mechanism using Quantum Chemical Methods. Chemical Research in Toxicology 2015, 28: 2364-2376.
203	Kalariya PD, Patel PN, Kavya P, Sharma M, Garg P, Srinivas R. Rapid structural characterization of in vivo and in vitro metabolites of tinoridine using UHPLC-QTOF-MS/MS and in silico toxicological screening of its metabolites. Journal of Mass Spectrometry 2015, 50: 1222-1233.
202	Kumar R, Garg P and Bharatam PV. Shape-based virtual screening, docking and molecular dynamics simulations to identify Mtb-ASADH inhibitors. Journal of Biomolecular Structure and Dynamics 2015, 33: 1082-1093.
201	Kumar R, Sharma M, Shaikh N, Garg P. A comparative study of integrase binding domain of homologous HRP2 and LEDGF/p75 protein: From sequence to structural characterization. Molecular Simulation 2015, 41: 683-690.
200	Kumar V, Sobhia ME. Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA. PLoS One 2015, 10: e0144635.
199	Mahindra A, Gangwal RP, Bansal S, Goldfarb NE, Dunn BM, Sangamwar AT, Jain R. Antiplasmodial activity of short peptide-based compounds. RSC Advances 2015, 5: 22674-22684.
198	Meena CL, Ingole S, Rajpoot S, Thakur A, Nandekar PP, Sangamwar AT, Sharma SS, Jain R. Discovery of a low affinity thyrotropin-releasing hormone (TRH)-like peptide that exhibits potent inhibition of scopolamine-induced memory impairment in mice. RSC Advances 2015, 5: 56872-56884.
197	Meena CL, Thakur A, Nandekar PP, Sangamwar AT, Sharma SS, Jain R. Synthesis of CNS active thyrotropin-releasing hormone (TRH)-like peptides: Biological evaluation and effect on cognitive impairment induced by cerebral ischemia in mice. Bioorganic & Medicinal Chemistry 2015, 23: 5641-5653.
196	Mulik S, Ghosh S, Bhaumik J, Banerjee UC. Biocatalytic synthesis of (S)-Practolol, a selective β-blocker. Biocatalysis 2015, 1: 130-140.
195	Patel NK, Bairwa K, Gangwal R, Jaiswal G, Jachak SM, Sangamwar AT, Bhutani KK. 2'-Hydroxy flavanone derivatives as an inhibitors of pro-inflammatory mediators: Experimental and molecular docking studies. Bioorganic & Medicinal Chemistry Letters 2015, 25: 1952-1955.
194	Patel PN, Borkar RM, Kalariya PD, Gangwal RP, Sangamwar AT, Samanthula G, Ragampeta S. Characterization of degradation products of Ivabradine by LC-HR-MS/MS: a typical case of exhibition of different degradation behaviour in HCl and H2SO4 acid hydrolysis. Journal of Mass Spectrometry 2015, 50: 344-353.
193	Patel PN, Kalariya PD, Sharma M, Garg P, Talluri MV, Gananadhamu S, Srinivas R. Characterization of forced degradation products of pazopanib hydrochloride by UHPLC-Q-TOF/MS and in silico toxicity prediction. Journal of Mass Spectrometry 2015, 50: 918-928.
192	Patel SR, Gangwal R, Sangamwar AT, Jain R. Synthesis, biological evaluation and 3D QSAR study of 2,4-disubstituted quinolines as anti-tuberculosis agents. European Journal of Medicinal Chemistry 2015, 93: 511-522.
191	Rawat S, Gupta P, Kumar A, Garg P, Suri CR and Sahoo D. Molecular mechanism of polyvinyl alcohol mediated prevention of aggregation and stabilization of insulin in nanoparticles. Molecular Pharmaceutics 2015, 12: 1018-1030.
190	Sharma R, Abbat S, Bharate JB, Bharate SB, Bharatam PV, Vishwakarma R. Ortho-quinone methides: TFA-mediated generation in water and trapping with lactams and styrenes. Tetrahedron Letters 2015, 56: 4057-4059.
189	Singh C, Koduri LVSK, Kumar UA, Bhatt TD, Kumar V, Sobhia ME. Attenuation potential of rifampicin-phospholipid complex in murine hepatotoxicity model. Journal of Drug Delivery Science and Technology 2015, 30: 225-231.
188	Talluri MVNK, Kalariya PD, Reddy TJ, Sharma M, Garg P and Srinivas R. Characterization of stress degradation products of blonanserin by UPLC-QTOF-Tandem Mass Spectrometry. RSC Advances 2015, 5: 69273-69288.
187	Talluri MVNK, Kalariya PD, Reddy TJ, Sharma M, Garg P and Srinivas R. Characterization of stress degradation products of mirabegron using UPLC-QTOF-MS/MS and in silico toxicity predictions of its degradation products. RSC Advances 2015, 5: 31024-31038.
186	Tandon V, Urvashi, Yadav P, Sur S, Abbat S, Tiwari V, Hewer R, Papathanasopoulos MA, Raja R, Banerjea AC, Verma AK, Kukreti S, Bharatam PV. Design, Synthesis, and Biological Evaluation of 1,2-Dihydroisoquinolines as HIV-1 Integrase Inhibitors. ACS Medicinal Chemistry Letters 2015, 6: 1065-1070.
185	Arfeen M, Patel DS, Abbat S, Taxak N, Bharatam PV. Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil. Journal of Computational Chemistry 2014, 35: 2047-2055.
184	Bagul P, Khomane KS, Kesharwani SS, Pragyan P, Nandekar PP, Meena CL, Bansal AK, Jain R, Tikoo K, Sangamwar AT. Intestinal transport of TRH analogs through PepT1: the role of in silico and in vitro modeling. Journal of Molecular Recognition 2014, 27: 609-617.
183	Balupuri A, Sobhia ME. Exploring a model of human chemokine receptor CCR2 in presence of TAK779: A membrane based molecular dynamics study. Journal of Molecular Structure 2014, 1063: 131-138.
182	Bhandari P, Patel NK, Gangwal RP, Sangamwar AT, Bhutani KK. Oleanolic acid analogs as NO, TNF-α and IL-1β inhibitors: Synthesis, biological evaluation and docking studies. Bioorganic & Medicinal Chemistry Letters 2014, 24: 4114-4119.
181	Damre MV, Gangwal RP, Dhoke GV, Lalit M, Sharma D, Khandelwal K Sangamwar AT. 3D-QSAR and molecular docking studies of amino-pyrimidine derivatives as PknB inhibitors. Journal of the Taiwan Institute of Chemical Engineers 2014, 45: 354-364.
180	Dara A, Sangamwar AT. Clearing the fog of anticancer patents from 1993-2013: through an in-depth technology landscape & target analysis from pioneer research institutes and universities worldwide. PLoS One 2014, 9: e103847.
179	Dara A, Sangamwar AT. Identifying the patent trend, licensing pattern and geographical landscape analysis of the Council for Scientific & Industrial Research (CSIR) of India between 2000 and 2011. World Patent Information 2014, 38: 42-49.
178	Das D, Preet R, Mohapatra P, Satapathy SR, Siddharth S, Tamir T, Jain V, Bharatam PV, Wyatt MD, Kundu CN. 5-Fluorouracil mediated anti-cancer activity in colon cancer cells is through the induction of Adenomatous Polyposis Coli: Implication of the long-patch base excision repair pathway. DNA Repair 2014, 24: 15-25.
177	Das NP, Gangwal RP, Damre MV, Sangamwar AT, Sharma SS. A PPAR-β/d agonist is neuroprotective and decreases cognitive impairment in a rodent model of Parkinson′s disease. Current neurovascular research 2014, 11: 114-124.
176	Gangwal RP, Das NR, Thanki K, Damre MV, Dhoke GV, Sharma SS, Jain S and Sangamwar AT. Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening. Journal of Molecular Graphics and Modelling 2014, 49: 18-24.
175	Grewal BK, Krishnan RV, Sobhia ME. Structural basis of conformational variance in phosphorylated and non-phosphorylated states of PKCβII. Proteins: Structure, Function, and Bioinformatics 2014, 82: 1332-1347.
174	Grover J, Kumar V, Singh V, Bairwa K, Sobhia ME, Jachak SM. Synthesis, biological evaluation, molecular docking and theoretical evaluation of ADMET properties of nepodin and chrysophanol derivatives as potential cyclooxygenase (COX-1, COX-2) inhibitors. European Journal of Medicinal Chemistry 2014, 80: 47-56.
173	Grover J, Kumar V, Sobhia ME, Jachak SM. Synthesis, biological evaluation and docking analysis of 3-methyl-1-phenylchromeno[4,3-c]pyrazol-4(1H)-ones as potential cyclooxygenase-2 (COX-2) inhibitors. Bioorganic & Medicinal Chemistry Letters 2014, 24: 4638-4642.
172	Gupta M, Jangra H, Bharatam PV and Madan AK. Relative eccentric distance sum/product indices for QSAR/QSPR: Development, evaluation and application. ACS Combinatorial Science 2014, 16: 101-112.
171	Gupta S, Mohan CG. Dual binding site and selective acetylcholinesterase inhibitors derived from integrated pharmacophore models and sequential virtual screening. BioMed Research International 2014, 2014: Article ID 291214.
170	Kalariya PD, Raju B, Borkar RM, Namdev D, Gananadhamu S, Nandekar PP, Sangamwar AT, Srinivas R. Characterization of forced degradation products of ketorolac tromethamine using LC/ESI/Q/TOF/MS/MS and in silico toxicity prediction. Journal of Mass Spectrometry 2014, 49: 380-391.
169	Kesharwani SS, Nandekar PP, Pragyan P, Sangamwar AT. Comparative proteomics among cytochrome p450 family 1 for differential substrate specificity. The Protein Journal 2014, 33: 536-548.
168	Khanapur S, Paul S, Shah A, Vatakuti S, Koole MJ, Zijlma R, Dierckx RA, Luurtsema G, Garg P, van Waarde A, Elsinga PH. Development of [18F]-labeled Pyrazolo[4,3-e]-1,2,4- triazolo[1,5-c]pyrimidine (SCH442416) analogs for the imaging of Cerebral Adenosine A2A receptors with Positron Emission Tomography. Journal of Medicinal Chemistry 2014, 57: 6765-6780.
167	Khandelwal K, Gangwal RP, Singh U, Prajapati R, Damre MV, Sangamwar AT. Computational insights into the active site of human breast cancer resistance protein (BCRP/ABCG2): a similarity search approach. Medicinal Chemistry Research 2014, 23: 4657-4668.
166	Kumar V, Rachamalla M, Nandekar P, Khatik GL, Sangamwar AT, Tikoo K, Nair VA. Design and synthesis of optically pure 3-aryl-6-methyl-2-thioxotetrahydropyrimidin-4(1 H)-ones as anti-prostate cancer agents. RSC Advances 2014, 4: 37868-37877.
165	Kumar V, Sobhia ME. Insights into the bonding pattern for characterizing the open and closed state of the substrate-binding loop in Mycobacterium tuberculosis InhA. Future Medicinal Chemistry 2014, 6: 605-616.
164	Mudududdla R, Sharma R, Abbat S, Bharatam PV, Vishwakarma RA and Bharate SB. Synthesis of 2-phenylnaphthalenes from styryl-2-methoxybenzenes. Chemical Communications 2014, 50: 12076-12079.
163	Patel SR, Gangwal R, Sangamwar AT, Jain R. Synthesis, biological evaluation and 3D-QSAR study of hydrazide, semicarbazide and thiosemicarbazide derivatives of 4-(adamantan-1-yl)quinoline as anti-tuberculosis agents. European Journal of Medicinal Chemistry 2014, 85: 255-267.
162	Patro NM, Sultana A, Terao K, Nakata D, Jo A, Urano A, Ishida Y, Gorantla RN, Pandit V, Devi K, Rohit S, Grewal BK, Sobhia ME, Suresh A, Ekbote VK and Suresh S. Comparison and correlation of in vitro, in vivo and in silico evaluations of alpha, beta and gamma cyclodextrin complexes of curcumin. Journal of Inclusion Phenomena and Macrocyclic Chemistry 2014, 78: 471-483.
161	Paul ML, Kaur A, Geete A, Sobhia ME. Essential gene identification and drug target prioritization in Leishmania species. Molecular BioSystems 2014, 10: 1184-1195.
160	Pragyan P, Kesharwani SS, Nandekar PP, Rathod V, Sangamwar AT. Predicting drug metabolism by CYP1A1, CYP1A2, and CYP1B1: insights from MetaSite, molecular docking and quantum chemical calculations. Molecular Diversity 2014, 18: 865-878.
159	Prajapati R, Sangamwar AT. Translocation mechanism of P-glycoprotein and conformational changes occurring at drug-binding site: Insights from multi-targeted molecular dynamics. Biochimica et Biophysica Acta (BBA) - Biomembranes 2014, 1838: 2882-2898.
158	Sanghai N, Jain V, Preet R, Kandekar S, Das S, Trivedi N, Mohaputra P, Priyadarshani G, Kashyap M, Das D, Sathapathy S, Sidharth S, Guchhait SK, Kundu C and Bharatam PV. Combretastatin A-4 Inspired Novel 2-Aryl-3-arylamino-imidazopyridines/pyrazines as Tubulin Polymerization Inhibitors, Antimitotic and Anticancer Agents. MedChemComm 2014, 5: 766-782.
157	Sharma PK, Kumar R, Garg P, Kaur J. Insights into controlling role of substitution mutation, E315G on thermostability of a lipase cloned from metagenome of hot spring soil. 3 Biotech 2014, 4: 189-196.
156	Shete G, Kuncham S, Puri V, Gangwal RP, Sangamwar AT, Bansal AK. Effect of different "states" of sorbed water on amorphous celecoxib. Journal of Pharmaceutical Sciences 2014, 103: 2033-2041.
155	Singh M, Bharatam PV, Madan AK. Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR Part I: development and evaluation. International Journal of Computational Biology and Drug Design 2014, 7: 295-318.
154	Singh S, Raju K, Jatekar D, Dinesh N, Paul MS, Sobhia ME. Leishmania donovani eukaryotic initiation factor 5A: Molecular characterization, localization and homology modelling studies. Microbial Pathogenesis 2014, 73: 37-46.
153	Tumbi KM, Nandekar PP, Shaikh N, Kesharwani SS, Sangamwar AT. Molecular dynamics simulation studies for DNA sequence recognition by reactive metabolites of anticancer compounds. Journal of Molecular Recognition 2014, 27: 138-150.
152	Uppalapati D, Das NR, Gangwal RP, Damre MV, Sangamwar AT, Sharma SS. Neuroprotective Potential of Peroxisome Proliferator Activated Receptor- α Agonist in Cognitive Impairment in Parkinson's Disease: Behavioral, Biochemical, and PBPK Profile. PPAR Research 2014, 2014: Article ID 753587.
151	Yadav IS, Nandekar PP, Srivastavaa S, Sangamwar A, Chaudhury A, Agarwal SM. Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity Corrigendum at DOI: 10.1016/j.gene.2014.02.035. Gene 2014, 539: 82-90.
150	Ajay D, Sangamwar AT and Bansal P. Improved diffusion cell for drug binding and release studies. Journal of Bioequivalence and Bioavailability 2013, 4: 141.
149	Arvind A, Jain V, Saravanan P and Mohan CG. Uridine monophosphate kinase as potential target for tuberculosis: From target to lead identification. Interdisciplinary Sciences-Computational Life Sciences 2013, 5: 296-311.
148	Belekar V, Shah A and Garg P. High-throughput virtual screening of phloroglucinol derivatives against HIV-reverse transcriptase. Molecular Diversity 2013, 17: 97-110.
147	Bhadauriya A, Dhoke GV, Gangwal RP, Damre MV and Sangamwar AT. Identification of dual Acetyl-CoA carboxylases 1 and 2 inhibitors by pharmacophore based virtual screening and molecular docking approach. Molecular Diversity 2013, 17: 139-149.
146	Bhatia S, Dixit VA, Jangra H and Bharatam PV. Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study. Drug Metabolism Letters 2013, 6: 221-234.
145	Chobe SS, Dawane BS, Tumbi KM, Nandekar PP and Sangamwar AT. An ecofriendly synthesis and DNA binding interaction study of some pyrazolo [1,5-a]pyrimidines derivatives. Bioorganic & Medicinal Chemistry Letters 2013, 22: 7566-7572.
144	Dhoke GV, Gangwal RP and Sangamwar AT. A combined ligand and structure based approach to design potent PPAR-alpha agonists. Journal of Molecular Structure 2013, 1028: 22-30.
143	Divya PS, Jain K and Sobhia ME. From peptides to peptidomimetics: rational design of potential PKC-β II inhibitors. Medicinal Chemistry Research 2013, 22: 625-634.
142	Gangwal RP, Bhadauriya A, Damre MV, Dhoke GV and Sangamwar AT. p38 Mitogen-Activated Protein Kinase Inhibitors: A Review On Pharmacophore Mapping and QSAR Studies. Current Topics in Medicinal Chemistry 2013, 13: 1015-1035.
141	Gangwal RP, Dhoke GV, Damre MV and Sangamwar AT. Structure based virtual screening and molecular dynamic simulation studies to identify novel cytochrome bc1 inhibitors as antimalarial agents. Journal of Computational Medicine 2013, : Article ID 637901.
140	Grewal BK and Sobhia ME. Scaffold Hopping for Identification of Novel PKCβII Inhibitors Based on Ligand and Structural Approaches, Virtual Screening and Molecular Dynamics Study. Combinatorial Chemistry & High Throughput Screening 2013, 17: 2-11.
139	Gupta P, Garg P and Roy N. In silico screening for identification of novel HIV-1 integrase inhibitors using QSAR and docking methodologies. Medicinal Chemistry Research 2013, 22: 5014-5028.
138	Gupta P, Sharma A, Garg P and Roy N. QSAR study of curcumine derivatives as HIV-1 integrase inhibitors. Current Computer-Aided Drug Design 2013, 9: 141-150.
137	Kandekar S, Preet R, Kashyap M M U RP, Mohapatra P, Das D, Satapathy SR, Siddharth S, Jain V, Choudhuri M, Kundu CN, Guchhait SK and Bharatam PV. Structural Elaboration of a Natural Product: Identification of 3,3'-Diindolylmethane Aminophosphonate and Urea Derivatives as Potent Anticancer Agents. ChemMedChem 2013, 8: 1873-1884.
136	Kare P, Bhat J and Sobhia ME. Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches. Molecular Diversity 2013, 17: 111-122.
135	Kaur N, Khokhar M, Jain V, Bharatam PV, Sandhir R, Tewari R. Identification of druggable targets for Acinetobacter baumannii via subtractive genomics and plausible inhibitors for MurA and MurB. Applied biochemistry and biotechnology 2013, 171: 417-436.
134	Kumar R, Garg P. Molecular Modeling and Active Site Binding Mode Characterization of Aspartate β-Semialdehyde Dehydrogenase Family. Molecular Informatics 2013, 32: 377-383.
133	Kumar V and Sobhia ME. Characterisation of the flexibility of substrate binding loop in the binding of direct InhA inhibitors. International Journal of Computational Biology and Drug Design 2013, 6: 318-342.
132	Lalit M, Gangwal RP, Dhoke GV, Damre MV, Khandelwal K and Sangamwar AT. A combined pharmacophore modelling, 3D-QSAR and molecular docking study of substituted bicyclo-[3.3.0]oct-2-enes as liver receptor homologue-1 (LRH-1) agonists. Journal of Molecular Structure 2013, 1049: 315-325.
131	Modi S, Dantuluri AKR, Puri V, Pawar YB, Nandekar P, Sangamwar AT, Perumalla SR, Sun CC and Bansal AK. Impact of crystal habit on biopharmaceutical performance of celecoxib. Crystal Growth & Design 2013, 13: 2824-2832.
130	Nandekar PP, Tumbi KM, Bansal N, Rathod VP, Labhsetwar LB, Soumya N, Singh S and Sangamwar AT. Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent. Medicinal Chemistry Research 2013, 22: 3728-3742.
129	Negi A, Koul S, Gupta P, Garg P and Kumar R. Cystathionine β Lyase like Protein with Pyridoxal Binding Domain Characterized in Leishmania Major by Comparative Sequence Analysis and Homology Modelling. ISRN Computational Biology 2013, : Article ID 520435.
128	Prajapati R, Singh U, Patil A, Khomane KS, Bagul P, Bansal AK and Sangamwar AT. In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies. Journal of Computer-Aided Molecular Design 2013, 27: 347-363.
127	Rohit S, Balupuri A, Sobhia ME. In silico design of peptidomimetics for PKC-β II inhibition: perspectives for diabetic cardiomyopathy therapy. Medicinal Chemistry Research 2013, 22: 3794-3801.
126	Shinde RN and Sobhia ME. Binding and discerning interactions of PTP1B allosteric inhibitors: novel insights from molecular dynamics simulations. Journal of Molecular Graphics and Modelling 2013, 45C: 98-110.
125	Singh R and Sobhia ME. Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: human CCR2 receptor. Journal of Biomolecular Structure and Dynamics 2013, 31: 694-715.
124	Singh R, Balupuri A and Sobhia ME. Development of 3D-pharmacophore model followed by successive virtual screening, molecular docking and ADME studies for the design of potent CCR2 antagonists for inflammation-driven diseases. Molecular Simulation 2013, 39: 49-58.
123	Singh U, Gangwal RP, Prajapati R, Dhoke GV and Sangamwar AT. 3D QSAR pharmacophore based virtual screening and molecular docking studies to identify novel matrix metalloproteinase 12 (MMP-12) inhibitors. Molecular Simulation 2013, 39: 385-396.
122	Sobhia ME, Grewal BK, Ml SP, Patel J, Kaur A, Haokip T and Kokkula A. Protein kinase C inhibitors: a patent review (2008 - 2009). Expert Opinion on Therapeutic Patents 2013, 23: 1297-1315.
121	Sobhia ME, Grewal BK, Paul ML, Patel J, Kaur A, Haokip T and Kokkula A. Protein kinase C inhibitors: a patent review (2010 - present). Expert Opinion on Therapeutic Patents 2013, 23: 1451-1468.
120	Toor JS, Sharma A, Kumar R, Garg P and Arora SK. Prediction of High Level of Multiple Drug Resistance Mutations in HIV-1 Subtype C Reverse Transcriptase Gene among First Line Antiretroviral-Experienced Virological Failure Patients from North India Using Genotypic and Docking Analysis. Journal of AIDS and Clinical Research 2013, S5: doi: 10.4172/2155-6113.S5-005.
119	Tripathi SP, Bhadauriya A, Patil A and Sangamwar AT. Substrate selectivity of human intestinal UDP-glucuronosyltransferases (UGTs): in silico and in vitro insights. Drug Metabolism Reviews 2013, 45: 231-252.
118	Ajay D and Sobhia ME. Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking. Journal of Molecular Modeling 2012, 18: 187-201.
117	Ambure PS, Gangwal RP and Sangamwar AT. 3D-QSAR and molecular docking analysis of biphenyl amide derivatives as p38α mitogen-activated protein kinase inhibitors. Molecular Diversity 2012, 16: 377-388.
116	Arvind A, Kumar V, Saravanan P and Mohan CG. Homology modeling, molecular dynamics and inhibitor binding study on MurD ligase of Mycobacterium tuberculosis. Interdisciplinary Sciences-Computational Life Sciences 2012, 4: 223-238.
115	Bandgar B, Hote B, Gangwal RP and Sangamwar AT. Synthesis, biological evaluation and pharmacokinetic profiling of benzophenone derivatives as tumonecrosis factor-alpha and Interleukin-6 inhibitors. Medicinal Chemistry Research 2012, 21: 3177-3181.
114	Chavan S, Pawar S, Singh R and Sobhia ME. Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: application to C-C chemokine receptor-2 (CCR2). Molecular Diversity 2012, 16: 401-413.
113	Grewal BK and Sobhia ME. Identification of specific features of inhibition of PKCβII and its potential lead by shape-based virtual screening and molecular docking studies. Bioorganic & Medicinal Chemistry Letters 2012, 22: 4672-4677.
112	Grewal BK and Sobhia ME. Theoretical investigations on maleimide and its indolyl derivatives: rational drug design approach for PKC-βII inhibitors. Journal of Molecular Structure 2012, 1029: 35-44.
111	Gupta P, Garg P and Roy N. Identification of novel HIV-1 integrase inhibitors using shape-based screening, QSAR and docking approach. Chemical Biology & Drug Design 2012, 79: 835-849.
110	Hymavati, Kumar V and Sobhia ME. Implication of crystal water molecules in inhibitor binding at ALR2 active site. Computational and Mathematical Methods in Medicine 2012, 2012: Article ID 541594.
109	Khomane KS, Nandekar PP, Wahlang B, Bagul P, Shaikh N, Pawar YB, Meena CL, Sangamwar AT, Jain R, Tikoo K and Bansal AK. Molecular mechanistic insights into the PepT1-mediated intestinal transport of a novel antiepileptic, NP-647. Molecular Pharmaceutics 2012, 9: 2458-2468.
108	Maingi V, Jain V, Bharatam PV and Maiti PK. Dendrimer building toolkit: Model building and characterization of various dendrimer architectures. Journal of Computational Chemistry 2012, 33: 1997-2011.
107	Marwaha RK, Jangra H, Bharatam PV, Das KC and Madan AK. Fourth generation detour matrix based topological indices for QSAR/QSPR part-1: development and evaluation. International Journal of Computational Biology and Drug Design 2012, 5: 335-360.
106	Nagarajan S, Arjun P, Raaman N, Shah A, Sobhia ME and Das TM. Stereoselective synthesis of sugar-based β-lactam derivatives: Docking studies and its biological evaluation. Tetrahedron 2012, 68: 3037-3045.
105	Pandey A, Patel J, Tripathi S, Mohan CG. Harnessing Human N-type Ca(2+) Channel Receptor by Identifying the Atomic Hotspot Regions for Its Structure-Based Blocker Design. Molecular Informatics 2012, 31: 643-57.
104	Shinde RN and Sobhia ME. Geometrical criteria for characterizing open and closed states of WPD-loop in PTP1B. Journal of Molecular Structure 2012, 1017: 79-83.
103	Shinde RN, Srikanth K and Sobhia ME. Insights into the permeability of drugs and drug-like molecules from MI-QSAR and HQSAR studies. Journal of Molecular Modeling 2012, 18: 947-962.
102	Sobhia ME, Grewal BK, Bhat J, Rohit S and Punia V. Protein kinase C βII in diabetic complications: survey of structural, biological and computational studies. Expert Opinion on Therapeutic Targets 2012, 16: 325-344.
101	Sobhia ME, Shah A, Shinde R, Kare P, Hymavathi V and Chavan S. Induced fit binding of aldose reductase inhibitors to AKR1B10. Medicinal Chemistry Research 2012, 21: 1245-1252.
100	Varikoti RA, Gangwal R, Dhoke G, Ramaswamy VK and Sangamwar AT. Structure based de novo design of IspD inhibitors as anti-tubercular agents. Nature Precedings 2012, : doi: 10.1038/npre.2012.7088.1.
99	Ajay D and Sobhia ME. Simplified Receptor Based Pharmacophore Approach to Retrieve Potent PTP-LAR Inhibitors Using Apoenzyme. Current Computer-Aided Drug Design 2011, 7: 159-172.
98	Amin A, Dare M, Sangamwar A and Bansal AK. Interaction of antimicrobial preservatives with blow-fill-seal packs: correlating sorption with solubility parameters. Pharmaceutical Development and Technology 2011, 7: 614-624.
97	Baviskar AT, Madaan C, Preet R, Mohapatra P, Jain V, Agarwal A, Guchhait SK, Kundu CN, Banerjee UC and Bharatam PV. N-Fused Imidazoles As Novel Anticancer Agents That Inhibit Catalytic Activity of Topoisomerase IIα and Induce Apoptosis in G1/S Phase. Journal of Medicinal Chemistry 2011, 54: 5013-5030.
96	Birari RB, Gupta S, Mohan CG and Bhutani KK. Antiobesity and lipid lowering effects of Glycyrrhiza chalcones: Experimental and computational studies. Phytomedicine 2011, 18: 795-801.
95	Bodiwala HS, Sabde S, Gupta P, Mukherjee R, Kumar R, Garg P, Bhutani KK, Mitra D and Singh IP. Design and Synthesis of Caffeoyl-Anilides as Portmanteau Inhibitors of HIV-1 Integrase and CCR5. Bioorganic & Medicinal Chemistry 2011, 19: 1256-1263.
94	Chavan S, Bhayye S and Sobhia ME. Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors. Molecular Diversity 2011, 15: 979-987.
93	Chavan S, Sing R, Hymavathi V, Kare P, Shah A and Sobhia ME. MD studies on Neuraminidase for probing binding pose of its inhibitors. Medicinal Chemistry Research 2011, 20: 1680-1686.
92	Divya PS, Grewal BK and Sobhia ME. 2D and 3D QSAR analyses to predict favorable substitution sites in anilino-monoindolylmaleimides acting as PKCβII selective inhibitors. Medicinal Chemistry Research 2011, 20: 1188-1199.
91	Gautam R, Jachak SM, Kumar V and Mohan CG. Synthesis, biological evaluation and molecular docking studies of stellatin derivatives as cyclooxygenase (COX-1, COX-2) inhibitors and anti-inflammatory agents. Bioorganic & Medicinal Chemistry Letters 2011, 21: 1612-1616.
90	Gupta P, Garg P and Roy N. Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 Integrase inhibitors. Molecular Diversity 2011, 15: 733-750.
89	Gupta S and Mohan CG. 3D-Pharmacophore Model based Virtual Screening to Identify Dual-Binding Site and Selective Acetylcholinesterase Inhibitors. Medicinal Chemistry Research 2011, 20: 1422-1430.
88	Gupta S, Fallarero A, Jarvinen P, Karlsson D, Johnson MS, Vuorela PM and Mohan CG. Discovery of dual binding site acetylcholinesterase inhibitors identified by pharmacophore modeling and sequential virtual screening techniques. Bioorganic & Medicinal Chemistry Letters 2011, 21: 1105-1112.
87	Gupta S, Fallarero A, Vainio MJ, Saravanan P, Puranen JS, Järvinen P, Johnson MS, Vuorela PM and Mohan CG. Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors. Molecular Informatics 2011, 30: 689-706.
86	Jain K, Ajay D, Sobhia ME. Targeting PKC-β II and PKB Connection: Design of Dual Inhibitors. Molecular Informatics 2011, 30: 329-344.
85	Jain K, Sobhia ME. Targeting PKC-β II by Peptides and Peptidomimetics Derived from RACK 1: An In Silico Approach. Molecular Informatics 2011, 30: 45-62.
84	Jain V, Saravanan P, Arvind A and Mohan CG. First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model-Assisted, Stepwise Virtual Screening. Chemical Biology & Drug Design 2011, 77: 373-387.
83	Kumar H, Kumar R, Grewal BK and Sobhia ME. Insights into the Structural Requirements of PKCβII Inhibitors Based on HQSAR and CoMSIA Analyses. Chemical Biology & Drug Design 2011, 78: 283-288.
82	Kumar H, Shah A and Sobhia ME. Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors. Journal of Molecular Modeling 2011, 18: 1791-1799.
81	Kumar V, Saravanan P, Arvind A and Mohan CG. Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques. Journal of Molecular Modeling 2011, 17: 939-953.
80	Mohan CG. Impact of Computational Structure-Based Predictive Toxicology in Drug Discovery. Combinatorial Chemistry & High Throughput Screening 2011, 14: 417-426.
79	Sharma PK, Mittal N, Deswal S and Roy N. Calorie restriction up-regulates iron and copper transport genes in Saccharomyces cerevisiae. Molecular BioSystems 2011, 7: 394-402.
78	Shirfule AL, Sangamwar AT and Khobragade CN. Exploring Glycolate oxidase (GOX) as an antiurolithic drug target: molecular modeling and in vitro inhibitor study. International Journal of Biological Macromolecules 2011, 49: 62-70.
77	Singh R and Sobhia ME. Synergistic application of target structure based alignment and 3D-QSAR study of protein tyrosine phosphatase 1B (PTP1B) inhibitors. Medicinal Chemistry Research 2011, 20: 714-725.
76	Taxak N, Parmar V, Patel DS, Kotasthane A and Bharatam PV. S-Oxidation of Thiazolidinedione with Hydrogen Peroxide, Peroxynitrous Acid, and C4a-Hydroperoxyflavin: A Theoretical Study. Journal of Physical Chemistry. A 2011, 115: 891-898.
75	Toor JS, Sharma A, Kumar R, Gupta P, Garg P and Arora SK. Prediction of drug-resistance in HIV-1 Subtype C based on protease sequences from ART naive and first-line treatment failures in North India using genotypic and docking analysis. Antiviral Research 2011, 92: 213-218.
74	Awale M, Kumar V, Saravanan P and Mohan CG. Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors. Journal of Molecular Modeling 2010, 16: 475-488.
73	Gohil VM, Agrawal SK, Saxena AK, Garg D, Mohan CG and Bhutani KK. Synthesis, Biological Evaluation and Molecular Docking of Aryl Hydrazines and Hydrazides for Anticancer Activity. Indian Journal of Experimental Biology 2010, 48: 265-268.
72	Gupta P, Kumar R, Garg P and Singh IP. Active site binding modes of dimeric phloroglucinols for HIV-1 reverse transcriptase, protease and integrase. Bioorganic & Medicinal Chemistry Letters 2010, 20: 4427-4431.
71	Jain V, Pandey A, Gupta S and Mohan CG. Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists. Journal of Molecular Modeling 2010, 16: 669-676.
70	Jarvinen P, Fallarero A, Gupta S, Mohan CG, Hatakka A and Vuorela P. Miniaturization and validation of the Ellman's reaction based acetylcholinesterase inhibitory assay into 384-well plate format and screening of a chemical library. Combinatorial Chemistry & High Throughput Screening 2010, 13: 278-284.
69	Kumar R and Garg P. Active site binding interactions of β-carboline derivative for HIV reverse transcriptase, protease and integrase. International Journal of Drug Discovery 2010, 2: 51-55.
68	Kumar R, Shinde RN, Ajay D and Sobhia ME. Probing Interaction Requirements in PTP1B Inhibitors: A Comparative Molecular Dynamics Study. Journal of Chemical Information and Modeling 2010, 50: 1147-1158.
67	Madan J, Dhiman N, Parmar VK, Sardana S, Bharatam PV, Aneja R, Chandra R and Katyal A. Inclusion complexes of noscapine in β-cyclodextrin offer better solubility and improved pharmacokinetics. Cancer Chemotherapy and Pharmacology 2010, 65: 537-548.
66	Mungalpara J, Pandey A, Jain V and Mohan CG. Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers. Journal of Molecular Modeling 2010, 16: 629-644.
65	Pandey A, Mungalpara J and Mohan CG. Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor. Molecular Diversity 2010, 14: 39-49.
64	Saravanan P, Venkatesan SK, Mohan CG, Patra S and Dubey VK. Mitogen-activated protein kinase 4 of Leishmania parasite as a therapeutic target. European Journal of Medicinal Chemistry 2010, 45: 5662-5670.
63	Shinde R and Sobhia ME. Role of Alpha 7 Helix In The Binding Of PTP-1B Allosteric Inhibitors. Medicinal Chemistry Research 2010, 19: S121-S122.
62	Singh IP, Jain SK, Kaur A, Singh S, Kumar R, Garg P, Sharma SS and Arora SK. Synthesis and Antileishmanial activity of Piperoyl-Amino Acid Conjugates. European Journal of Medicinal Chemistry 2010, 45: 3439-3445.
61	Singh R and Sobhia ME. Homology modeling of human CCR2 receptor. Medicinal Chemistry Research 2010, 20: 1704-1712.
60	Tewari AK, Srivastava P, Singh VP, Singh A, Goel RK and Mohan CG. Novel anti-inflammatory agents based on pyrazole based dimeric compounds; design, synthesis,docking and in vivo activity. Chemical and Pharmaceutical Bulletin 2010, 58: 634-638.
59	Garg P, Sharma V, Chaudhari P and Roy N. SubCellProt: Predicting protein subcellular localization using machine learning approaches. In Silico Biology 2009, 9: 35-44.
58	Gupta P, Roy N and Garg P. Docking-based 3D-QSAR study of HIV-1 integrase inhibitors. European Journal of Medicinal Chemistry 2009, 44: 4276-4287.
57	Kaur S, Patel H, Sharma V, Garg P and Roy N. LeishBase: Leishmania major structural database. International Journal of Integrative Biology 2009, 7: 63-68.
56	Adyary F, Päivi O, Gupta H, Pia B, Anna G, Mohan CG and Pia MV. Inhibition of acetylcholinesterase by coumarins: The case of coumarin 106. Pharmacological Research 2008, 58: 215-221.
55	Awale M and Mohan CG. 3D-QSAR CoMFA analysis of C5 substituted pyrrolotriazines as HER2 (ErbB2) inhibitors. Journal of Molecular Graphics and Modelling 2008, 26: 1169-1178.
54	Awale M and Mohan CG. Molecular Docking Guided 3D-QSAR CoMFA Analysis of N-4-Pyrimidinyl-1H-indazol-4-amine Inhibitors of Leukocyte-specific protein tyrosine kinase. Journal of Molecular Modeling 2008, 14: 937-947.
53	Francis SM, Sharma M, Mittal A and Bharatam PV. Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: A combined de novo design and docking analysis. Journal of Molecular Modeling 2008, 14: 215-224.
52	Garg D, Gandhi T and Mohan CG. Exploring QSTR and Toxicophore of hERG K+ channel blockers using GFA and HypoGen techniques. Journal of Molecular Graphics and Modelling 2008, 26: 966-976.
51	Gupta P and Garg P. Hypothetical models of Leishmania major proteins: a docking study of piperoyl amino acid derivative. Journal of Parasitic Diseases 2008, 32: 123-127.
50	Kadam RU, Chavan AG, Monga V, Kaur N, Jain R and Roy, N. Selectivity based QSAR approach for screening and evaluation of TRH analogs for TRH-R1 and TRH-R2 receptor subtypes. Journal of Molecular Graphics and Modelling 2008, 27: 309-320.
49	Kadam RU, Garg D and Roy N. Selective mapping of chemical space for Pseudomonas aeruginosa deacetylase LpxC inhibitory potential. Chemical Biology & Drug Design 2008, 71: 45-56.
48	Kadam RU, Kiran VM, Cordorio A, Ouaissi A and Roy N. Structure Function Analysis of Leishmania Sirtuin; an Ensemble of In Silico and Biochemical studies. Chemical Biology & Drug Design 2008, 71: 501-506.
47	Kumar S, Chawla G, Sobhia ME and Bansal AK. Characterization of solid-state forms of mebendazole. Die Pharmazie 2008, 63: 136-143.
46	Nair PC and Sobhia ME. Fingerprint directed scaffold hopping for identification of CCR2 antagonists. Journal of Chemical Information and Modeling 2008, 48: 1891-1902.
45	Nair PC and Sobhia ME. Quantitative structure activity relationship studies on thiourea analogues as influenza virus neuraminidase inhibitors. European Journal of Medicinal Chemistry 2008, 43: 293-299.
44	Nair PC, Srikanth K and Sobhia ME. QSAR studies on CCR2 antagonists with chiral sensitive hologram descriptors. Bioorganic & Medicinal Chemistry Letters 2008, 18: 1323-1330.
43	Pahwa S, Chavan AG, Jain R and Roy N. Target-specific anti-fungal discovery by targeting Geotrichum candidum histidinol dehydrogenase: a hybrid approach. Chemical Biology & Drug Design 2008, 72: 229-234.
42	Sobhia ME and Nair PC. Comparative QSTR studies for predicting mutagenicity of nitro compounds. Journal of Molecular Graphics and Modelling 2008, 26: 916-934.
41	Sobhia ME, Srikanth K and Nair PC. Probing the Structural and Topological Requirements for CCR2 antagonism: Holographic QSAR for indolopiperidine derivatives. Bioorganic & Medicinal Chemistry Letters 2008, 18: 1450-1456.
40	Agarwal A, Deswal S, Hanspers K, Conklin BR, Garg P and Roy N. Creation and validation of S. pombe gene database for GenMAPP analysis. International Journal of Integrative Biology 2007, 1: 113-117.
39	Aher YD, Agarwal A, Bharatam PV and Garg P. 3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists. Journal of Molecular Modeling 2007, 13: 519-529.
38	Deswal S and Roy N. A novel range based QSAR study of human neuropeptide Y (NPY) Y5 receptor inhibitors. European Journal of Medicinal Chemistry 2007, 42: 463-470.
37	Kadam RU, Chavan A and Roy N. Pharmacophoric features of P. aeruginosa deacetylase LpxC inhibitors: An electronic and structural analysis. Bioorganic & Medicinal Chemistry Letters 2007, 17: 861-868.
36	Kadam RU, Garg D, Chavan A and Roy N. Evaluation of Pseudomonas aeruginosa deacetylase LpxC inhibitory activity of dual PDE4-TNF α inhibitors: A multi-screening approach. Journal of Chemical Information and Modeling 2007, 47: 1188-1195.
35	Kadam RU, Garg D, Paul AT, Bhutani KK and Roy N. Evaluation of proinflammatory cytokine pathway inhibitors for p38 MAPK inhibitory potential. Journal of Medicinal Chemistry 2007, 50: 6337-6342.
34	Kadam RU, Shivange AV and Roy N. Escherichia coli versus Pseudomonas aeruginosa deacetylase LpxC inhibitors selectivity: surface and cavity-depth-based analysis. Journal of Chemical Information and Modeling 2007, 47: 1215-1224.
33	Mohan CG. XML in motion from genome to drug. Nature Precedings 2007, : doi: 10.1038/npre.2007.287.1.
32	Nair PC and Sobhia ME. CoMFA based de novo design of pyridazine analogs as PTP1B inhibitors. Journal of Molecular Graphics and Modelling 2007, 26: 117-123.
31	Corradi HR, Corrigall AV, Boix E, Mohan CG, Sturrock ED, Meissner PN and Acharya KR. Crystal Structure of Protoporphyrinogen Oxidase from Myxococcus xanthus and its complex with the inhibitor Acifluorfen. ournal:. Journal of Biological Chemistry 2006, 281: 38625-38633.
30	Deswal S and Roy N. Quantitative structure activity relationship of benzoxazinone derivatives as neuropeptide Y Y5 receptor antagonists. European Journal of Medicinal Chemistry 2006, 41: 552-557.
29	Deswal S and Roy N. Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors. European Journal of Medicinal Chemistry 2006, 41: 1339-1346.
28	Garg P and Verma J. In silico prediction of blood brain barrier permeability: an Artificial Neural Network model. Journal of Chemical Information and Modeling 2006, 46: 289-297.
27	Kadam RU and Roy N. Cluster analysis and two-dimensional quantitative structure-activity relationship (2D-QSAR) of Pseudomonas aeruginosa deacetylase LpxC inhibitors. Bioorganic & Medicinal Chemistry Letters 2006, 16: 5136-5143.
26	Kadam RU, Kiran VM and Roy N. Comparative protein modeling and surface analysis of Leishmania sirtuin: A potential target for antileishmanial drug discovery. Bioorganic & Medicinal Chemistry Letters 2006, 16: 6013-6018.
Review Articles
25	Kamble P, Nagar PR, Bhakhar KA, Garg P, Sobhia ME, Naidu S, Bharatam PV. Cancer pharmacoinformatics: Databases and analytical tools. Functional & Integrative Genomics 2024, 24: 166.
24	Kumar N, Wani MA, Raje CI, Garg P. Unlocking translational machinery for antitubercular drug development. Trends in Biochemical Sciences 2024, 49: 195-198.
23	Kumar R, R R, Diwakar V, Khan N, Meghwanshi GK, Garg P. Structural–functional analysis of drug targets for aspartate semialdehyde dehydrogenase. Drug Discovery Today 2024, : 103908.
22	Sharma A, Kumar R, Yadav G, Garg P. Artificial Intelligence in Intestinal Polyp and Colorectal Cancer Prediction. Cancer Letters 2023, 565: 216238.
21	Singh Y, Kumar N, Chauhan B, Verma H, Garg P. Carbamate as a potential anti-Alzheimer's pharmacophore: A review. Drug Development Research 2023, 84: 1624-1651.
20	Sobhia ME, Kumar H, Kumari S. Bifunctional robots inducing targeted protein degradation. European Journal of Medicinal Chemistry 2023, 255: 115384.
19	Ghosh K, Chattopadyay B, Maity T, Acharya A. A Multi-dimensional Review on Severe Acute Respiratory Syndrome CoronaVirus-2. Current Pharmaceutical Biotechnology 2022, : .
18	Sobhia ME, Ghosh K, Kumar GS, Sivangula S, Laddha K, Kumari S, Kumar H. The Role of Water Network Chemistry in Proteins: A Structural Bioinformatics Perspective in Drug Discovery and Development. Current Topics in Medicinal Chemistry 2022, : .
17	Sobhia ME, Kumar GS, Mallick A, Singh H, Kumar K, Chaurasiya M, Singh M, Gera N, Deverakonda S, Baghel V. Computational and Biological Investigations on Abl1 Tyrosine Kinase: A Review. Current Drug Targets 2021, 22: 38-51.
16	Jaladanki CK, Gahlawat A, Rathod G, Sandhu H, Jahan K, Bharatam PV. Mechanistic studies on the drug metabolism and toxicity originating from cytochromes P450. Drug Metabolism Reviews 2020, 52: 366-394.
15	Vishnoi S, Matre H, Garg P, Pandey SK. Artificial intelligence and machine learning for protein toxicity prediction using proteomics data. Chemical Biology & Drug Design 2020, 96: 902-920.
14	Sobhia ME, Ghosh K, Singh A, Sul K, Singh M, Kumar R, Sandeep, Merugu S, Donempudi S. A Multi-perspective Review of Dengue Research. Current Drug Targets 2019, 20: 1550-1562.
13	Dara A, Sangamwar AT. Anticancer patent landscape and technology assessment of Indian public-funded research institutes and organizations. Expert Opinion on Therapeutic Patents 2014, 24: 893-912.
12	Jain S, Rathod V, Prajapati R, Nandekar PP, Sangamwar AT. Pregnane X Receptor and P-glycoprotein: a connexion for Alzheimer's disease management. Molecular Diversity 2014, 18: 895-909.
11	Jain V, Bharatam PV. Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs. Nanoscale 2014, 6: 2476-2501.
10	Sharma M and Garg P. Computational Approaches for Enzyme Functional Class Prediction: A Review. Current Proteomics 2014, 11: 17-22.
9	Rathod V, Jain S, Nandekar PP and Sangamwar AT. Human pregnane X receptor: A novel target for anticancer drug development. Drug Discovery Today 2013, 19: 63-70.
8	Thanki K, Gangwal R, Sangamwar AT and Jain S. Oral delivery of anticancer drugs: Challenges and opportunities. Journal of Controlled Release 2013, 170: 15-40.
7	Bansal P and Ajay D. Laboratory dialysis-past, present and future. Recent Patents on Biotechnology 2012, 6: 32-44.
6	Nandekar PP and Sangamwar AT. Cytochrome P450 1A1-mediated anticancer drug discovery: in silico findings. Expert Opinion on Drug Discovery 2012, 7: 771-789.
5	Sobhia ME, Paul S, Shinde R, Potluri M, Gundam V, Kaur A and Haokip T. Protein tyrosine phosphatase inhibitors: a patent review (2002 - 2011). Expert Opinion on Therapeutic Patents 2012, 22: 125-153.
4	Sobhia ME and Singh R. Rational design of CCR2 antagonists: A survey of computational studies. Expert Opinion on Drug Discovery 2010, 5: 543-547.
3	Mohan CG and Gandhi T. Therapeutic potential of voltage gated calcium channels. Mini Reviews in Medicinal Chemistry 2008, 8: 1285-1290.
2	Kadam RU and Roy N. Recent trends in drug-likeness prediction: A comprehensive review of in silico methods. Indian Journal of Pharmaceutical Sciences 2007, 69: 609-615.
1	Mohan CG, Gandhi T, Garg D, and Shinde R. Computer assisted methods in chemical toxicity prediction. Mini Reviews in Medicinal Chemistry 2007, 7: 499-507.
Books/Book Chapters: 8
8	Gahlawat A, R R, Varma T, Kamble P, Banerjee A, Sandhu H, Garg P. Bioinformatics: Theory and Applications. In The Quintessence of Basic and Clinical Research and Scientific Publishing 2023. Edited By Jagadeesh G, Balakumar P, Senatore F.
7	Varma T, Kamble P, Kumari M, Diwakar V, Garg P. Vitamin-Based Derivatives for the Management of Alzheimer’s Disease. In Natural Product-based Synthetic Drug Molecules in Alzheimer's Disease 2023. Edited By Sharma A, Modi GP.
6	Pooja Arora, Ambulge Sheetal. Statistical Modeling Techniques. In Computer Aided Pharmaceutics and Drug Delivery 2022. Edited By Vikas Anand Saharan.
5	Bhagat S, Gahlawat A, Bharatam PV. Structure-Based Drug Design of PfDHODH Inhibitors as Antimalarial Agents. In Structural Bioinformatics: Applications in Preclinical Drug Discovery Process (Part of the Challenges and Advances in Computational Chemistry and Physics) 2019. Edited By C. Gopi Mohan.
4	Tripathi N, Deb R, Guchhait SK, Bharatam PV. Pharmacoinformatics studies on human topoisomerase II: Exploring the mechanism of enzyme inhibition. In Topoisomerase inhibitors: Classification, mechanisms of action and adverse effects 2017. Edited By Raj Kumar, Sandeep Singh.
3	Sheenu Abbat, Shweta Bhagat and Prasad V. Bharatam. PfDHFR Enzyme Inhibitors: Rational Design Using Pharmacoinformatic Tools. In Frontiers in Medicinal Chemistry 2015. Edited By Atta-ur-Rahman, Allen B. Reitz, M. Iqbal Choudhary, Jizhou Wang.
2	Bharatam PV, Khanna S and Francis SM. Chapter 1: Modeling and Informatics in Drug Design. In Preclinical Development Handbook: ADME and Biopharmaceutical Properties 2008. Edited By Shayne Cox Gad.
1	Garg P, Verma J and Roy N. In Silico Modeling for Blood Brain Barrier Permeability Predictions. In Drug Absorption Studies - In Situ, In Vitro, and In Silico 2008. Edited By Ehrhardt, Carsten; Kim, Kwang-Jin.
Reports