COMPARATIVE INSILLICO STUDIES ON PHYTOCHEMICALS OF OCIMUM AS NATURAL INHIBITORS OF EBOLA VP-35 PROTEIN

Ebola is a deadly single-stranded negative-sense RNA virus capable of causing hemorraghic fever and death in human and non-human primates. Ebola outbreaks worldwide have claimed a staggering 28000 lives and this virus could be used as a bioweapon for its high rate of transmission and fatality. Most importantly, the virus is unreceptive to a wide range of antiviral drugs and therapies. VP-24, VP-30, VP-35, and VP-40 are some of the important structural proteins of Ebola. VP-35 is a multifunctional structural protein of EBOLA and is crucial for its life processes. Exhaustive data-mining and literature survey was used to identify all the phytochemicals of the genus Ocimum and the control ligands against VP-35. Gossypetin, Gummosin, Limonin, and Taxifolin were the identified control ligands. ADME-TOX screening was employed to screen and shortlist phytochemicals for insillico studies. Comparative molecular docking simulation of the screened phytochemicals was performed primarily using iGEMDOCKv2.1 and further redocking simulation was performed using AutoDock Vina. Insillico studies on the 60 drug-likeness screened ligands yielded Cosmosiin (-7.2 kcal/mol), Molludistin (-7.1 kcal/mol) and Isovitexin (-7 kcal/mol) from Ocimum as the best ligands against VP-35. The control ligands were ranked as follows, Gummosin (-7.8 kcal/mol), Taxifolin (-7 kcal/mol), Gossypetin (-7 kcal/mol) and Limonin (-6.9 kcal/mol). Summarizing the results, Cosmosiin and Molludistin have superior binding affinities with VP-35 than 75% (3 out of 4) of the studied control ligands and these top-ranked phytochemicals of Ocimum identified could be used as efficient plant-based drug candidates to short-circuit the drug development phase and develop potent inhibitors against VP-35