virtual screening of imidazole analogs as potential hepatitis c virus ns5b polymerase inhibitors

 

hepatitis c virus (hcv) infection is a global health threat and current therapies warrant the need for novel hcv therapies. several synthetic analogs targeting hcv serine protease and rna-dependent rna polymerase have entered clinical development. to investigate the novel hcv ns5b rdrp polymerase inhibitor, screening of a designed data set consisting of benzimidazole analogs by the flexx docking approach was performed. binding interactions at the active sites (pdb id: 2dxs) were evaluated leading to the rationalization of further synthesis and evaluation procedures. in modern drug discovery, virtual screening of compound libraries has become a standard procedure. availability of a suitable structure of the target molecule for molecular docking helps to discriminate between putative binders and non-binders in large databases of chemicals and also to reduce the number of compounds to be subjected to experimental testing substantially.