IN-SILICO DOCKING STUDIES OF PLANT DERIVED NATURAL COMPOUNDS TO IDENTIFY POTENTIAL TARGET FOR THE TREATMENT OF EBOLA VIRUS

Abstract

Ebola virus is a negative sense, single stranded RNA virus that leads to acute hemorrhagic fever in humans and nonhuman primates. This virus is impervious to a big portion of the known antiviral drugs and there is no effective treatment as on date for disease caused by this pathogen. Looking into its capability to create a pandemic scenario across globe, there is an ultimate need for new drugs and therapy to combat this infection. The recent study deals with the assessment of the inhibitory activity of flavonoids contrary to the four selected Ebola virus receptor proteins, using in-silico studies. The viral protein VP35 was docked with small molecules obtained from flavonoid class and its derivatives, assessed on the basis of energetics, stereochemical considerations and pharmacokinetic properties to isolate potential lead compounds. The results exposed that the top ranking screened flavonoids i.e., and shown well docking charge and binding energies in all the EBOV receptors when matched with that of the described compound. All the screened flavonoids have known antiviral activity, suitable pharmacokinetic property and are being used on human, hence can be taken as anti-Ebola treatment without the time lag for clinical trial. Ligands were identified based on the active sites and docked subsequently to find out the best ligand, 7-hydroxyflavone. This ligand has better binding energy than the all other ligands. Further, Lipinski’s filters, various others physicochemical properties and toxicity studies were also done to check the bioavailability and toxicity of the top ligands.