Molecular docking study of P4-Benzoxaborole-substituted ligands as inhibitors of HCV NS3/4A protease

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Title	Molecular docking study of P4-Benzoxaborole-substituted ligands as inhibitors of HCV NS3/4A protease
Authors	Abdul Wadood¹*, Muhammad Riaz¹, Syed Babar Jamal², Masaud Shah¹ & Muhammad Arif Lodhi¹
Affiliation	¹Department of Biochemistry, UCS, Shankar, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan; ²Department of Bioinformatics, Islamic International University, Islamabad, Pakistan
Email	awadood@awkum.edu.pk; *Corresponding author
Article Type	Hypothesis
Date	Received August 05, 2012; Revised September 10, 2012; Accepted September 12, 2012; Published March 19, 2013
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
Keywords	Molecular Docking, HCV NS3/4A protease, inhibitors, Binding interactions.
Citation	*Wadood et al.* Bioinformation 9(6): 309-314 (2013)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.