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Assessment of risk conferred by coding and regulatory variations of TMPRSS2 and CD26 in susceptibility to SARS-CoV-2 infection in human

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Novel Potent Inhibitors of Plasmodium vivax Dihydrofolate Reductase: An in silico Antimalarial Drug Discovery

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Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach

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Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study

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An overview of potential inhibitors targeting non-structural proteins 3 (PL pro and Mac1) and 5 (3CL pro /M pro ) of SARS-CoV-2

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The Conserved Macrodomain Is a Potential Therapeutic Target for Coronaviruses and Alphaviruses

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Structural exploration of interactions of (+) catechin and (−) epicatechin with bovine serum albumin: Insights from molecular dynamics and spectroscopic methods

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Identification of novel zinc-binding inhibitors against key microbial metallohydrolase DapE in Klebsiella pneumoniae: an integrated ligand-based virtual screening, molecular docking, molecular dynamics, and MM/PBSA approach

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Drug Resistance Mechanism of M46I-Mutation-Induced Saquinavir Resistance in HIV-1 Protease Using Molecular Dynamics Simulation and Binding Energy Calculation

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Identification of the effective α-amylase inhibitors from Dalbergia odorifera: Virtual screening, spectroscopy, molecular docking, and molecular dynamic simulation

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Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulations

Rout, M., Mishra, S., Dey, S., Singh, M. K., Dehury, B., & Pati, S. (2023) · Computers in Biology and Medicine · doi:10.1016/j.compbiomed.2023.107116 · Cited by 29 · see citing works

In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual Screening

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A candidate triple-negative breast cancer vaccine design by targeting clinically relevant cell surface markers: an integrated immuno and bio-informatics approach

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An Update on the Current State of SARS-CoV-2 Mac1 Inhibitors

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Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach

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Exploration of phytochemical compounds against Marburg virus using QSAR, molecular dynamics, and free energy landscape

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Unravelling the molecular mechanistic pathway underlying the anticancer effects of kaempferol in colorectal cancer: a reverse pharmacology network approach

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Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches

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In silico investigation of potential phytoconstituents against ligand- and voltage-gated ion channels as antiepileptic agents

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Rutin Potentially Binds the Gamma Secretase Catalytic Site, Down Regulates the Notch Signaling Pathway and Reduces Sphere Formation in Colonospheres

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Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints

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Hesperidin potentially interacts with the catalytic site of gamma-secretase and modifies notch sensitive genes and cancer stemness marker expression in colon cancer cells and colonosphere

Singh, A. K., Prajapati, K. S., & Kumar, S. (2022) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2022.2134213 · Cited by 10 · see citing works

Withania somnifera phytochemicals possess SARS-CoV-2 RdRp and human TMPRSS2 protein binding potential

Prajapati, K. S., Singh, A. K., Kushwaha, P. P., Shuaib, M., Maurya, S., Gupta, S., Senapati, S., Singh, S. P., Waseem, M., & Kumar, S. (2022) · Vegetos · doi:10.1007/s42535-022-00404-4 · Cited by 9 · see citing works

Multifaceted 3D-QSAR analysis for the identification of pharmacophoric features of biphenyl analogues as aromatase inhibitors

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Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virus

Rout, M., Dey, S., Mishra, S., Panda, S., Singh, M. K., Sinha, R., Dehury, B., & Pati, S. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2216290 · Cited by 8 · see citing works

QSAR, molecular docking, and dynamics-based computational discovery of potential PLK4 inhibitors for tumor therapy

Liu, Y., Tong, J., & Fan, X. (2024) · Process Biochemistry · doi:10.1016/j.procbio.2024.07.036 · Cited by 6 · see citing works

Unlocking SGK1 inhibitor potential of bis-[1-N,7-N, pyrazolo tetraethoxyphthalimido{-4-(3,5-Dimethyl-4-(spiro-3-methylpyazolo)-1,7-dihydro-1H-dipyrazolo[3,4-b;4',3'-e]pyridin-8-yl)}]p-disubstituted phenyl compounds: a computational study

Verma, A. K., Ahmed, S. F., Hossain, M. S., Bhojiya, A. A., Upadhyay, S. K., Srivastava, A. K., Singh, N., Harina, H., Rahaman, M. M., & Bahadur, N. M. (2021) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2021.1988711 · Cited by 6 · see citing works

Molecular docking and MD simulations reveal protease inhibitors block the catalytic residues in Prp8 intein of Aspergillus fumigatus: a potential target for antimycotics

Panda, S., Rout, M., Mishra, S., Turuk, J., Pati, S., & Dehury, B. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2298735 · Cited by 5 · see citing works

In Silico Updates on Lead Identification for Obesity and Cancer

Singh, A. K., Shuaib, M., Kushwaha, P. P., Prajapati, K. S., Sharma, R., & Kumar, S. (2021) · Springer eBooks · doi:10.1007/978-981-16-1846-8_13 · Cited by 5 · see citing works

Evaluation of phytoconstituents of Tinospora cordifolia against K417N and N501Y mutant spike glycoprotein and main protease of SARS-CoV-2- an in silico study

Choudhary, P., Singh, T., Amod, A., & Singh, S. (2022) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2022.2062787 · Cited by 5 · see citing works

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

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Repurposing FDA-approved anti-diabetic drug to targetH. pyloripeptidyl deformylase using computer-based drug discovery approach

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Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants

Saha, S., Tiwari, H., & Ghosh, M. (2024) · Molecular Simulation · doi:10.1080/08927022.2024.2332453 · Cited by 4 · see citing works

Deciphering the 4′,7‐Dihydroxy‐3′‐Methylflavone from Boerhavia , Agonist/Antagonist Interactions Against 5‐HT 2 Receptors using Homology Modeling, Molecular Docking, and Dynamic Simulation Studies

Salaria, P., Niharika, D. G., N., S., Ganapati, P. L., & Amarendar Reddy, M. (2024) · Chemistry & Biodiversity · doi:10.1002/cbdv.202401559 · Cited by 4 · see citing works

Identification of Novel Indole Derivatives as Potent α-Amylase Inhibitors for the Treatment of Type-II Diabetes Using in-Silico Approaches

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In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention

Singh, A. K., Choudhary, P., Singh, S., & Kumar, S. (2022) · Molecular Simulation · doi:10.1080/08927022.2022.2159053 · Cited by 4 · see citing works

Computational exploration of microsomal cytochrome P450 3A1 enzyme modulation by phytochemicals ofCichorium intybusL.: Insights into drug metabolism

Pathak, A., Singh, S. P., Singh, D. B., Anjaria, P. A., & Tiwari, A. (2024) · Biopharmaceutics & Drug Disposition · doi:10.1002/bdd.2380 · Cited by 4 · see citing works

Investigations Through In Silico Molecular Modelling Against Falcipain‐2 in Search of Potent Anti‐Malarial Agents

Savaliya, V. N., Rastogi, P., Savaliya, P. D., Salaria, P., Amarendar Reddy, M., Vyas, V. K., Natesan, G., & Dhameliya, T. M. (2025) · ChemistrySelect · doi:10.1002/slct.202405449 · Cited by 3 · see citing works

Novel α‐glucosidase Inhibitors Designed as Type 2 Diabetes Drugs by QSAR, Molecular Docking and Molecular Dynamics Simulation Methods

Tong, J., Yan, J., Zhang, Y., & Xing, X. (2024) · Chemistry & Biodiversity · doi:10.1002/cbdv.202401674 · Cited by 3 · see citing works

Designing of neoepitopes based vaccine against breast cancer using integrated immuno and bioinformatics approach

Shuaib, M., Singh, A. K., Gupta, S., Alasmari, A. F., Al-Qahtani, F. A., & Kumar, S. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2247081 · Cited by 3 · see citing works

In Silico Characterization of Bromo‐ DragonFLY Binding to the 5‐ HT 2A Receptor: Molecular Insights Into a Potent Designer Psychedelic

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Synthesis of Modified C-Nucleosides of Therapeutic Significant: A Succinct Account

Mukherjee, D., Hudait, N., Sakander, N., Kundu, S., Rasool, B., & Sengupta, J. (2023) · Synlett · doi:10.1055/a-2202-8808 · Cited by 2 · see citing works

Structural and energetic analysis of NS5 protein inhibition by small molecules in Japanese encephalitis virus using machine learning and steered molecular dynamics approach

Alhazmi, A. Y., Khan, F. R., Rehman, Z. U., Hazazi, A., Alotaibi, B. S., Alharthi, N. S., Alhuthali, H. M., Alkhayl, F. F. A., Alshehri, F. F., Alkhoshaiban, A., et al. (2024) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2024.2316767 · Cited by 2 · see citing works

Exploring quinoline-type inhibitors of ergosterol biosynthesis: Binding mechanism investigation via molecular docking, pharmacophore mapping, and dynamics simulation approaches

Barraza, G. A., Maza, J. R., Kouznetsov, V. V., & Gomez, C. M. M. (2024) · Computers in Biology and Medicine · doi:10.1016/j.compbiomed.2024.109524 · Cited by 2 · see citing works

Lack of efficacy of mono‐mode of action therapeutics in COVID‐19 therapy ‐ How the lack of predictive power of preclinical cell and animal studies leads developments astray

Haberland, A., & Müller, J. (2021) · Chemical Biology & Drug Design · doi:10.1111/cbdd.13954 · Cited by 2 · see citing works

Design, synthesis, and evaluation of 4′‐phosphonomethoxy pyrimidine ribonucleosides as potential anti‐influenza agents

Hassan, A. E. A., Hegazy, H. A., Zaki, I. H., Hassan, M. H., Ramadan, M., Haikal, A. Z., Sheng, J., & Abou‐Elkhair, R. A. I. (2023) · Archiv der Pharmazie · doi:10.1002/ardp.202200382 · Cited by 2 · see citing works

Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptor

Tariq, S., Zia, K., Nur‐e‐Alam, M., Nerukh, D., Farafonov, V. S., & Ul‐Haq, Z. (2024) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2024.108813 · Cited by 2 · see citing works

Acarbose Potentially Binds to the Type I Peptide Deformylase Catalytic Site and Inhibits Bacterial Growth: An In Silico and In Vitro Study

Singh, A. K., Prajapati, K. S., & Kumar, S. (2022) · Current Pharmaceutical Design · doi:10.2174/1381612828666220922100556 · Cited by 2 · see citing works

Bioinformatics insights into CENP‐T and CENP‐W protein‐protein interaction disruptive amino acid substitution in the CENP‐T‐W complex

Mohanty, S., Bhadane, R. N., & Kumar, S. (2023) · Journal of Cellular Biochemistry · doi:10.1002/jcb.30495 · Cited by 1 · see citing works

Identification and evaluation of a pinocembrin analog as a TRPV1 inhibitor with analgesic properties in murine pain models

Chen, H., Li, G., Deng, L., Xu, N., Lee, S. M., Nie, X., & Bian, J. (2025) · Frontiers in Pharmacology · doi:10.3389/fphar.2025.1585181 · Cited by 1 · see citing works

Cheminformatics-based analysis identified Novel compounds from Nelumbo nucifera as potential inhibitors targeting PI3k/Akt/mTOR Pathway of HR+/HER2- subtype for Breast Cancer

Ahmed, S. F., Barua, P., Amin, M. A., Tabassum, R., Haque, M. M. E., Islam, L., Hossain, M. S., & Verma, A. K. (2025) · Biochemical and Biophysical Research Communications · doi:10.1016/j.bbrc.2025.152953 · Cited by 1 · see citing works

Repurposing of FDA-approved Drugs Identifies Glipizide as a Potent HMG-CoA Reductase Inhibitor: a High-Throughput Virtual Screening and Molecular Dynamics Approach for Targeting Hypercholesterolemia

Ahmad, P., Ghali, E. N. H. K., & Alvi, S. S. (2026) · Journal of Pharmaceutical Innovation · doi:10.1007/s12247-025-10349-1 · Cited by 1 · see citing works

Molecular insights into anti-Protozoal action of natural compounds against Cryptosporidium parvum : a molecular simulation study

Raish, M., Ahmad, A., Khan, M. S., & Kalam, M. A. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2293277 · Cited by 1 · see citing works

Molecular Insights into the Binding of Organophosphate Flame Retardant Key Metabolites with Mineralocorticoid and Estrogen Receptors

Tariq, S., Sardar, M., Shafiq, M. O., Huzaifa, M., Nur‐e‐Alam, M., Wang, Y., & Ul‐Haq, Z. (2025) · ACS Omega · doi:10.1021/acsomega.5c02044 · Cited by 1 · see citing works

Virtual screening of lead compounds for the treatment of Alzheimer’s disease based on multi-target strategy

Li, R., Xie, J., Meng, D., & Deng, P. (2022) · Molecular Simulation · doi:10.1080/08927022.2022.2104453

Discovery of anticancer compound possessing potential to bind γ-secretase catalytic subunit and inhibit notch promoter activity

Singh, A. K., Prajapati, K. S., & Kumar, S. (2024) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2024.2315323

A Network Pharmacology and Bioinformatics Approach for Determining the Mechanisms and Molecular Targets of Catechins Against Epilepsy

Salaria, P., Niharika, D. G., Konavarapu, S. K., Amarendar Reddy, M., & Kim, S. Y. (2026) · Biotechnology and Applied Biochemistry · doi:10.1002/bab.70176

Data-driven design and screening of novel Klebsiella pneumoniae carbapenemase-2 β-lactamase inhibitors using a generative CLM

Tariq, S., Haleem, M. S., & Uddin, R. (2026) · RSC Advances · doi:10.1039/d6ra02379g

Defining the Druggability of Viral Macrodomains in Coronaviruses and Alphaviruses

Biswas, B., Abraham, R., Bosch, J., & Leung, A. K. L. (2026) · Pharmacological Reviews · doi:10.1016/j.pharmr.2026.100162

Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies

Rajagopal, K., Varakumar, P., Aparna, B., Byran, G., & Jupudi, S. (2020) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2020.1798285 · Cited by 45 · see citing works

In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations

Qayed, W. S., Ferreira, R., & Silva, J. R. A. (2022) · Molecules · doi:10.3390/molecules27185988 · Cited by 19 · see citing works

Molecular Docking, ADME Analysis, and Estimation of MM/GBSA Binding-Free Energies of Coumarin Derivatives as Potential Inhibitors of SARS CoV-2 ReceptorsPreprint

Maurya, A. K., & Mishra, N. (2020) · doi:10.21203/rs.3.rs-25847/v1

In silico -based screening of natural products as potential inhibitors of SARS-CoV-2 macrodomain 1

Xie, S., Cao, S., Wu, J., Xie, Z., Liu, Y.-T., Fu, W., Zhao, Q., Liu, L., Yang, L., & Li, J. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2226745 · Cited by 3 · see citing works

In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Nucleocapsid Through Molecular Docking-Based Drug Repurposing

Afreen, R., Iqbal, S., Shah, A. R., Afreen, H., Vodwal, L., & Shkir, M. (2022) · Dr Sulaiman Al Habib Medical Journal · doi:10.1007/s44229-022-00004-z · Cited by 4 · see citing works