Bioactive phenolic compounds isolated in morus alba leaves as potential inhibitor of Hepatitis C Virus NS3 Protease: A molecular docking approach
Keywords:
Morus alba, molecular docking, ADMET, bioactive compoundAbstract
Communication in Physical Sciences 2020, 5(4): 515-524
Received 25 June 2020/Accepted 29 July 2020
The devastating impact of hepatitis C virus on liver demand the design and development of highly effective therapeutic agents. Here, we employed computational tools to investigate the inhibitory activity of bioactive phenolic compounds isolated from Morus alba leaves against the hepatitis C virus NS3 protease. Results obtained from docking study showed indicated that 3,4,5-trimethyoxyphenol-1-O-β-D-rhamnopyranoside had a favourable docking score of -6.6 kcal/mol and was selected as the lead molecule. The ligand-receptor molecular interaction revealed that 3,4,5-trimethyoxyphenol-1-O-β-D-rhamnopyranoside interacted with HIS55, SER136, SER137, GLY135, LYS134, LEU133, VAL130, ALA155, ALA154, ARG153 and PHE152 at the active site of the target. The pharmacokinetics and drug-likeness of the lead molecule reveal that 3,4,5-trimethyoxyphenol-1-O-β-D-rhamnopyranoside was soluble in all the class solvent employed for the assay. Meanwhile, CYP1A2, CYP2C19, CYP2D6, CYP3A4 and CYP2C9 Isoenzymes were not inhibited by 3,4,5-trimethyoxyphenol-1-O-β-D-rhamnopyranoside. The lead molecule was also noticed to obey Lipinski’s, Egan, Veber and Muegge rules with 0.55 bioavailability score. Hence, 3,4,5-trimethyoxyphenol-1-O-β-D-rhamnopyranoside have demonstrated drug-like characteristic and may have the capacity to inhibit hepatitis C virus NS3 Protease if subjected to in vitro and in vivo assay.
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