Searching antiviral drugs for ebola virus from phytoconstituents of Azadirachta indica: Application of molecular modeling studies

Abstract

Objective: The current objective of the study is to identify some naturally occurring product from Azadirachta indica and evaluate its binding activity against VP24 protein as Ebola virus (EBOV) target through in silico docking studies. Reported phytoconstituents of A. indica were prepared for docking evaluation using brincidofovir as the standard. Methods: In silico docking studies carried out using grid-based ligand docking with energetics (GLIDE) is a ligand binding program provided by Schrödinger. Results: These results showed that all the selected phytoconstituents showed binding energy ranging between -7.95 and -1.54 kcal/mol when compared with that of the standard (-6.06 kcal/mol). Naturally occurring products catechin, epicatechin, gallic acid, and nimbolide are potential than the standard brincidofovir, but azadirachtin, margolonone, mahmoodin, isomargolonone, gedunin, margolone, nimbidin, and nimbin have low binding affinity toward target when compared with the standard. Conclusion: These molecular docking analyses of phytoconstituents of A. indica could lead to the further development to identify the potent drugs for the treatment of EBOV.