0000-0003-3461-2489 Employment
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Publications (42)
- Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation Save
- Identification of Potential Binders of the SARS-Cov-2 Spike Protein via Molecular Docking, Dynamics Simulation and Binding Free Energy Calculation Save
- Energetic contributions of amino acid residues and its cross‐talk (ECONTACT) to delineate ligand binding mechanism Save
- A multiparametric organ toxicity predictor for drug discovery Save
- Identification of promising compounds from Curry tree with cyclooxygenase inhibitory potential using a combination of machine learning, molecular docking, dynamics simulations and binding free energy calculations Save
- An integrated computational approach to identify GC minor groove binders using various molecular docking scoring functions, dynamics simulations, and binding free energy calculations Save
- Cardiotonic steroids as potential Na+/K+-ATPase inhibitors – a computational study Save
- Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes Save
- Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes Save
- In silico targeting PAD4 for the treatment of rheumatoid arthritis Save