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Title |
Molecular docking study of P4-Benzoxaborole-substituted ligands as inhibitors of HCV NS3/4A protease
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Authors |
Abdul Wadood1*, Muhammad Riaz1, Syed Babar Jamal2, Masaud Shah1 & Muhammad Arif Lodhi1
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Affiliation |
1Department of Biochemistry, UCS, Shankar, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan; 2Department of Bioinformatics, Islamic International University, Islamabad, Pakistan |
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awadood@awkum.edu.pk; *Corresponding author |
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Article Type |
Hypothesis |
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Date |
Received August 05, 2012; Revised September 10, 2012; Accepted September 12, 2012; Published March 19, 2013
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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 |
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Keywords |
Molecular Docking, HCV NS3/4A protease, inhibitors, Binding interactions.
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Citation |
Wadood et al.
Bioinformation 9(6): 309-314 (2013) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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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. |