Computer aided screening of Accacia nilotica phytochemicals against HCV NS3/4a |
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Authors: | Mahim Khan Muhammad Qasim Usman Ali Ashfaq Sobia Idrees Masoud Shah |
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Institution: | 1.Department of Bioinformatics and Biotechnology, Government College University (GCU), Faisalabad, Pakistan;2.Department of Biochemistry Abdul Wali Khan University Mardan, Mardan 23200, Pakistan |
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Abstract: | 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. |
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