ANTI NS3 HCV ACTIVITY OF BOERHAVIA DIFFUSA L.: AN IN SILICO ANALYSIS
Keywords:
Hepatitis C virus (HCV), NS3 protease, Boerhavia diffusa, In silico analysis, Lipinskis ruleAbstract
Objective: Hepatitis C virus (HCV) is one of the major causes of chronic liver diseases and a leading cause of liver transplantation. There is no unique drug which is uniformly effective against all HCV genotypes. The NS3 HCV protease is essential for the replication of viral RNA. By inhibiting the function of NS3 protease, replication of the viral RNA of HCV can be stopped. This communication reports on the identification and docking efficiency of the active                                                                                                             principle obtained from Boerhavia diffusa, an Indian herb used by ethnic practitioners to treat hepatic diseases.
Methods: An in silico docking study was carried out to evaluate the inhibitory potential of bioactive compounds of the plant B. diffusa against HCV NS3 protease by using Discovery studio 4.0. All the ligands were analyzed for Lipinski's rule of five and ADME properties.
Results: Phthalic acid, caffeoyltartaric acid, propionic acid, quercetin, 3,5,7,2,5 penta hydroxyl flavones, silanamine and beta-sitosterol significantly bind with HCV NS3 protease with good binding energies -290.59, -246.93, -172.45, -97.37, -94.79, -50.04 and -21.80 Kcal/mol respectively. All these compounds passed Lipinskis rule of five and ADME/T analysis of these compounds showed that they were less toxic and non-mutagenic.
Conclusion: The in silico analyses establishes that active principles in B. diffusa inhibit viral replication. In vivo validation of this finding is suggested to optimize their formulation and concentration to develop potential chemical entities for the treatment of HCV infection.
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References
Willems M, Metselaar HJ, Tilanus HW, Schalm SW, de Man R. Liver transplantation and hepatitis C. Transpl Int 2002;15:61-72.
Dymock BW. Emerging therapies for hepatitis C virus infection. Emerging Drugs 2001;6:13-42.
Chandan BK, Sharma AK, Anand KK. Boerhavia diffusa: a study of its hepatoprotective activity. J Ethanopharmacol 1991;31:299-307.
Goyal BM, Bansal P, Gupta V, Kumar S, Singh R, Maithani M. Pharmacological potential of Boerhavia diffusa: an overview. Int J Phrm Sci Drug Res 2010;2:17-22.
Lipinski CA, Frenco I, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and developmental settings. Adv Drug Delivery Rev 1997;23:3-25.
Sweta K, Jyothy M, Ananya R, Sudharshana S, Sajitha L, Mohanapriya A. Discovery of noval IKK-B inhibitor by structural modifications of chlopropamide and nateglinide. Int J Pharm Pharm Sci 2014;6:66-9.