In silico prediction, molecular docking and simulation of antiviral compounds against major proteins of Nipah virus

Nipah virus (NiV) is one of the pandemic potential pathogens with a higher case fatality rate of around 80%. There is no vaccine or specific antiviral available for NiV. We performed this study to evaluate antiviral compounds against NiV-G, NiV-F, NiV-M, NiV-P, NiV-N, and NiV-W proteins through in silico analysis including protein modeling, stability checking, molecular docking, molecular simulation, non-covalent interactions, bioavailability, and pharmacokinetics profiling. Molecular docking provided higher binding affinity (-9.0 kcal/mol to -10.4 kcal/mol) among ligand CID71721532 (PubChem ID) and NiV-G, NiV-M, NiV-F, and NiV-P proteins. Another ligand CID11395956 (PubChem ID) demonstrated the lowest binding energies at -8.7 kcal/mol and -9.5 kcal/mol for NiV-W and Niv-N, respectively. The molecular dynamic simulation and further analysis provided significantly acceptable stability of the protein-ligand docked complexes compared to the antiviral favipiravir. Furthermore, these two compounds provided acceptable values in bioavailability, drug-likeness, ADME-Tox (absorption, distribution, metabolism, excretion, and toxicity) and STopTox analyses. This study suggests the potentiality of these compounds as suitable antivirals which need preclinical and clinical trials and wet lab evaluation to be considered as drugs for Nipah virus infection.