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

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...

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Bibliographic Details
Published in:Bioinformation 2013-01, Vol.9 (6), p.309-314
Main Authors: Wadood, Abdul, Riaz, Muhammad, Jamal, Syed Babar, Shah, Masaud, Lodhi, Muhammad Arif
Format: Article
Language:English
Subjects:
Hepatitis C virus
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Summary: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.
ISSN:0973-8894
0973-2063
0973-2063
DOI:10.6026/97320630009309