ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Virtual screening of imidazole analogs as potential hepatitis C virus NS5B polymerase inhibitors
Vaishali M. Patil, Satya P. Gupta, Subeer Samanta, and Neeraj Masand
Medicinal Chemistry Research Laboratory, School of Pharmacy, Bharat Institute of Technology, Meerut, 250 103, U. P., India
Abstract: 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.
Keywords: virtual screening – anti-HCV – NS5B polymerase – FlexX docking
Full paper is available at www.springerlink.com.
Chemical Papers 67 (2) 236–244 (2013)