In-Silico Screening of Potential Anti-Glycoprotein of Nipah Virus

Nipah virus (NiV) poses a health threat. It causes severe respiratory and neurological diseases with no treatment available. We aim to screen 7,676 compounds from ZINC15 database, 52 compounds from anti-Nipah webserver, as well as 3 antivirals (Ribavirin, Acyclovir and Favipiravir) and their conformers as probable inhibitors for Nipah virus G Attachment Glycoprotein. For molecular docking we used Glide docking of Schrödinger software. The compounds were subjected to drug likeness and ADMET. Molecular dynamic (MD) simulation was done using GROMACS software. Benzamide, acetic acid, acetamide, ethanone, pyrimidin and oxamide derivatives (from ZINC15 database) had the best minimum binding energies of -7.554 Kcal/mol to -6.773 Kcal/mol, whereas Ribavirin, Acyclovir and Favipiravir had binding energies of -6.727 Kcal/mol, -5.695 Kcal/mol and -5.245 Kcal/mol respectively. From anti-Nipah website, Bradykinin and EICAR had binding energies of -7.906 Kcal/mol and -6.892 Kcal/mol respectively. MD simulation showed that all ligands were stable except EICAR and Bradykinin. All protein ligand complexes showed stable complexes except Favipiravir. ZINC19693736, ZINC19738967, ZINC408709522 and Ribavirin were the most stable ligand-protein complexes and ZINC222903805, ZINC257273320, ZINC19738967 and Ribavirin complexes were the most flexible among others. Therefore, 5 out of 7676 small molecules retrieved from ZINC15 database (ZINC222903805, ZINC257273320, ZINC19693736, ZINC19738967 and ZINC408709522) could be possible candidates for anti-Nipah virus. We recommend that these compounds should be studied further in vitro, in vivo, and in clinical trials as potential anti-Nipah.