title: Molecular docking study of P4-Benzoxaborolesubstituted ligands as inhibitors of HCV NS3/4A protease.
abstract: NS3/4A protease is an important emerging target for the cure of hepatitis C. There are many inhibitors of HCV NS3/4A protease that are passing through the clinical improvement indicating momentous reduction in the viral infection rate of patients. In this study molecular docking via MOE-Dock program was used to evaluate binding interactions of ligands with HCV NS3/4A protease. The docking and experimental results were found in good correlation. The best conformations of ligands were analyzed for binding interactions with the residues of binding cavity of NS3/4A protease. The valuable binding interactions and docking scores were observed for compounds 01, 05, 06, 07, 08 and 09.
authors.affiliation: Department of Biochemistry, UCS, Shankar, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan.
authors.forename: Abdul
authors.initials: A
authors.lastname: Wadood
authors.forename: Muhammad
authors.initials: M
authors.lastname: Riaz
authors.forename: Syed Babar
authors.initials: SB
authors.lastname: Jamal
authors.forename: Masaud
authors.initials: M
authors.lastname: Shah
authors.forename: Muhammad Arif
authors.initials: MA
authors.lastname: Lodhi
keywords: Binding interactions; HCV NS3/4A protease; Molecular Docking; inhibitors
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