GP-455 Published Papers: 35
1	Jaladanki CK, Khatun S, Gohlke H, Bharatam PV. Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity. Chemical Research in Toxicology 2021, 34: 1503-1517.
2	Dar MO, Dubey G, Singh T, Bharatam PV. N-heterocyclic carbene ligated oximes: Exploring the electronic structure and properties. International Journal of Quantum Chemistry 2022, 122: e26907.
3	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.
4	Dubey G, Singh T, Bharatam PV. The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway. Journal of Computational Chemistry 2022, 44: 346-354.
5	Jahan K, Sofi FA, Salim SA, Bharatam PV. NIS mediated dehydrogenative-cyclocondensation in aqueous medium towards the synthesis of 2-arylimidazo[1,2-a]pyridines and their 3-formylated derivatives. Tetrahedron 2022, 112: 132715.
6	Kapoor S, Dubey G, Khatun S, Bharatam PV. Remdesivir: Mechanism of Metabolic Conversion from Prodrug to Drug. Current Drug Metabolism 2022, 23: 73-81.
7	Kaur A, Yadav JP, Sathe RY, Puri V, Bharatam PV, Bansal AK. Understanding Poor Milling Behavior of Voriconazole from Crystal Structure and Intermolecular Interactions. Molecular Pharmaceutics 2022, 19: 985-997.
8	Sathe RY, Bharatam PV. Drug-dendrimer complexes and conjugates: Detailed furtherance through theory and experiments. Advances in Colloid and Interface Science 2022, 303: 102639.
9	Bharatam PV, Valanju OR, Wani AA, Dhaked DK. Importance of tautomerism in drugs. Drug Discovery Today 2023, 28: 103494.
10	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, : 21.
11	Bhattu M, Verma M, Wani AA, Bharatam PV, Sareen S, Kathuria D. Tuning of (E)-(4-fluorophenyl)-1,1-diamino-2,3-diazabuta-1,3-diene nanostructures for the selective detection of imidacloprid. Environmental Research 2023, 216: 114494.
12	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.
13	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.
14	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.
15	Hirlekar BU, Wani AA, Dixit VA, Bharatam PV. Quantum chemical exploration of the mechanism of Robinson–Gabriel reaction. Computational and Theoretical Chemistry 2023, 1228: 114296.
16	Laddha K, Sobhia ME. Breaking the ‘don’t eat me’ signal: in silico design of CD47-directed peptides for cancer immunotherapy. Molecular Diversity 2023, DOI:10.1007/s11030-023-10732-5.
17	Sandhu H, Garg P. Machine learning enables accurate prediction of quinone formation during drug metabolism. Chemical Research in Toxicology 2023, 36: 1876-1890.
18	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, DOI:10.18103/mra.v11i6.3894.
19	Wani AA, Mehta K, Reddy R, Bharatam PV. Michael addition reaction of malonates with nitro-olefins catalyzed by 1,1-diaminoazine, a bifunctional hydrogen bonding organocatalyst. New Journal of Chemistry 2023, 47: 19983-19986.
20	Wanjari P, Rath A, Sathe R, Bharatam PV. Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach . Journal of Molecular Modeling 2023, 29: 156.
21	Wanjari PJ, Saha N, Dubey G, Bharatam PV. Metal-free methods for the generation of benzimidazoles and 2-aminobenzimidazoles. Tetrahedron 2023, 130: 133143.
22	Banerjee A, Sharma A, Kamble P, Garg P. Prediction of Mtb cell wall permeability using Machine Learning Methods. Molecular Diversity 2024, 28: 2317-2329.
23	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.
24	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.
25	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.
26	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, DOI:10.1111/febs.17298.
27	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.
28	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.
29	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.
30	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.
31	Prabha NK, Sharma A, Sandhu H, Garg P. TNFipred: a classification model to predict TNF-α inhibitors. Molecular Diversity 2024, 28: 1697-1707.
32	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.
33	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.
34	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.
35	Wankhade N, Sharma A, Wani MA, Banerjee A, Garg P. Predictive Modelling and Drug Repurposing for Type-II Diabetes. ACS Medicinal Chemistry Letters 2024, DOI:10.1021/acsmedchemlett.4c00358.