| Research: 82 |
| 82. | Bhat ZR, Gahlawat A, Kumar N, Sharma N, Garg P, Tikoo K. Target validation and structure-based virtual screening to Discover potential lead molecules against the oncogenic NSD1 histone methyltransferase. In Silico Pharmacology 2023, . |
| 81. | Charan ES, Sharma A, Sandhu H, Garg P. FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor. Molecular Diversity 2023, . |
| 80. | Gagare R, Sharma A, Garg P. AndroPred: an artificial intelligence-based model for predicting androgen receptor inhibitors. Journal of Biomolecular Structure and Dynamics 2023, . |
| 79. | Prabha NK, Sharma A, Sandhu H, Garg P. TNFipred: a classification model to predict TNF-α inhibitors. Molecular Diversity 2023, . |
| 78. | 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. |
| 77. | 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. |
| 76. | 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. |
| 75. | 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. |
| 74. | 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. |
| 73. | 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. |
| 72. | 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. |
| 71. | Sandhu H, Kumar RN, Garg P. Machine learning-based modeling to predict inhibitors of acetylcholinesterase. Molecular Diversity 2022, 26: 331-340. |
| 70. | 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. |
| 69. | 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. |
| 68. | 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. |
| 67. | 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. |
| 66. | 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. |
| 65. | 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. |
| 64. | 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. |
| 63. | 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. |
| 62. | 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. |
| 61. | 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. |
| 60. | 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. |
| 59. | 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. |
| 58. | Tripathi N, Shaikh N, Bharatam PV, Garg P. HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction. Molecular Informatics 2019, 38: Article ID 1800046. |
| 57. | 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. |
| 56. | 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. |
| 55. | 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. |
| 54. | 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. |
| 53. | 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. |
| 52. | 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. |
| 51. | 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. |
| 50. | 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. |
| 49. | 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. |
| 48. | 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. |
| 47. | 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. |
| 46. | 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. |
| 45. | 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. |
| 44. | 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. |
| 43. | 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. |
| 42. | 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. |
| 41. | 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. |
| 40. | 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. |
| 39. | 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. |
| 38. | 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. |
| 37. | 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. |
| 36. | Shaikh N, Garg P. A proteochemometrics based approach for therapeutic target prediction (P41). Journal of Cheminformatics 2016, 8: 23-24. |
| 35. | 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. |
| 34. | 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. |
| 33. | 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. |
| 32. | 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. |
| 31. | 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. |
| 30. | 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. |
| 29. | 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. |
| 28. | 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. |
| 27. | 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. |
| 26. | 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. |
| 25. | 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. |
| 24. | 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. |
| 23. | 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. |
| 22. | 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. |
| 21. | 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. |
| 20. | Belekar V, Shah A and Garg P. High-throughput virtual screening of phloroglucinol derivatives against HIV-reverse transcriptase. Molecular Diversity 2013, 17: 97-110. |
| 19. | 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. |
| 18. | 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. |
| 17. | Kumar R, Garg P. Molecular Modeling and Active Site Binding Mode Characterization of Aspartate β-Semialdehyde Dehydrogenase Family. Molecular Informatics 2013, 32: 377-383. |
| 16. | 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. |
| 15. | 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. |
| 14. | 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. |
| 13. | 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. |
| 12. | 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. |
| 11. | 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. |
| 10. | 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. |
| 9. | 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. |
| 8. | 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. |
| 7. | 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. |
| 6. | 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. |
| 5. | 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. |
| 4. | 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. |
| 3. | 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. |
| 2. | 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. |
| 1. | 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. |