ISSN: 2574-7797
Authors: Uzochukwu IC*, Olubiyi OO, Ezebuo FC, Obinwa IC, Ajaegbu EE, Eze PM, Orji CE, Onuoha MC, Ejiofor II and Ikegbunam MN
We investigated the binding affinities of antiviral of ethno medicinal origin to five Ebola viral proteins by in silico molecular docking simulations. One hundred and seventy three compounds were obtained from literature, extracted from ZINC database as mol2 files and further prepared for docking simulations using Auto Dock tools v. 1.5.6. Five Ebola drug targets (VP24, VP30, VP35, VP40 and NP) were obtained as pdb files from the Protein Data Bank and further prepared for docking simulations using both Chimera v. 1.8.1 and Auto Dock tools v. 1.5.6. Virtual screening and docking simulation experiments were performed using AutoDockVina 4.0 on a Linux platform. Docking results were analyzed using PyMol v.0.99r c6. At least five compounds (robustaflavone, cepharanthine, corilagin, hypericin and theaflavin) were identified as frontrunner antivirals with concurrent binding affinities on the five tested Ebola viral proteins. Binding free energies ranging between -6.225 to -8.675kcal/mol were obtained for the compounds. Compounds are recommended as experimental antivirals of ethno medicinal origin with possible anti-Ebola activities. In vitro and clinical trial investigations into the anti-Ebola activities of these compounds are recommended.
Keywords: Antiviral; Molecular docking; Ebola virus disease; Ethno medicine; Virtual screening
