SEARCHING ANTIVIRAL DRUGS FOR EBOLA VIRUS FROM PHYTO-CONSTITUENTS OF AZADIRACHTA INDICA: APPLICATION OF MOLECULAR MODELING STUDIES

Abstract

 

ABSTRACT

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 target through in silico docking studies. Reported phytoconstituents of Azadirachta indica were prepared for docking evaluation using Brincidofovir as the standard. In silico docking studies were carried out using GLIDE (Grid-based Ligand Docking with Energetics) is a ligand binding program provided by Schrödinger. These results showed that all the selected phytoconstituents showed binding energy ranging between -7.95 kcal/mol to -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 towards target when compared with the standard. These molecular docking analyses of phytoconstituents of Azadirachta indica could lead to the further development to identify the potent drugs for the treatment of Ebola virus.

 

KEYWORDS: Azadirachta indica, VP42 protein, Ebola virus, in silico docking.