In silico Screening of Hepatitis C Virus NS3/4A Protease Inhibitor(s) from medicinal plants

The hepatitis C virus (HCV) infection is a major global health problem and one of the common causes of mortality worldwide. Therefore, currently many studies have been focused on introducing novel and effective anti HCV agents especially plant materials. Therefore, the study was aimed to screening novel HCV protease inhibitor(s) from two medicinal plants including Cornus officinalis and Syzygium aromaticum using bioinformatics tools.
For this purpose, first three dimension structures of HCV protease and dominant compounds of the plants were retrieval from Protein Data Bank (PDB) and Pubchem database respectively. In the next step, physicochemical properties and probable mutagenic and cytotoxicity effects of the phytochemicals were predicted using Swiss ADME and Toxtree software respectively. And finally, these molecules were subjected to molecular docking studies using iGemdock 2.1 software.
The results indicated that any of the phytochemical compounds have cytotoxicity and mutagenic properties. Results also showed that most studied compounds had strong and appropriate interaction with the NS3/4A enzyme especially in the protease region. Furthermore, the results indicated that six compounds including 1,2,6-Trigalloylglucose, Hyperoside, Isoquercitrin, Rhamnetin, Ursolic acid and Methyl salicylate have more strong interactions to key amino acids in the active site of the enzyme .
Based on the results it can be concluded that the mentioned compounds can be good candidates for in vitro and in vivo studies as novel anti-HCV agents.