Computer aided Screening of Accacia nilotica phytochemicals against HCV NS3/4a



Mahim Khan1, Muhammad Qasim1, Usman Ali Ashfaq1*, Sobia Idrees1 & Masoud Shah2



1Department of Bioinformatics and Biotechnology, Government College University (GCU), Faisalabad, Pakistan; 2Department of Biochemistry Abdul Wali Khan University Mardan, Mardan 23200, Pakistan


Email; *Corresponding author


Article Type




Received June 20, 2013; Accepted June 25, 2013; Published August 07, 2013



Background: HCV has become a leading cause of liver cirrhosis and hepatocellular carcinoma and is a major health concern worldwide. To date, there is no vaccine available in the market to tackle this disease, therefore there is a strong need to develop antiviral compounds that can target all genotypes of HCV with the same efficiency. Medicinal plants have low cost and are less toxic therefore, extracts of medicinal plants can serve as important antiviral agents against HCV. This study was designed to screen phytochemicals of Accacia nilotica to find a potent drug candidate that can inhibit HCV infection effectively. Results: Docking of NS3/4A protease and Flavonoids of Accacia nilotica revealed that most of the flavonoids bound deeply with the active site of NS3/4A protease. Compound 01 showed a high ranking on docking score. All other compounds also showed reliable docking scores and had interactions with the binding cavity of NS3/4A protease, suggesting them as a potent drug candidate to block HCV replication. Conclusion: To recognize binding interactions of Accacia nilotica phytochemicals with NS3/4A protease, molecular docking was performed to find potential inhibitor against NS3/4A protease of HCV. After post docking analysis, important interactions were found between active compounds and active site of NS3/4A protease. It can be concluded from the study that phytochemicals of Accacia nilotica may serve as a potential drug candidate with relatively simple structural changes against HCV NS3/4A protease.  



Khan et al. Bioinformation 9(14): 710-714 (2013)






Biomedical Informatics



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