Dengue is a mosquito-borne viral disease caused by dengue virus and the infection becomes a serious health concern globally because of the high mortality rate. Due to the high prevalence of dengue viral infections and having no specific treatment, the development of novel antiviral agents is essential to control of dengue virus. Antiviral substances obtained from natural products and are commonly prescribed for the dengue patients but there are no scientific evidences for its activity against dengue virus. Therefore, the present study was undertaken to investigate the anti-viral activity of compounds present in the root of Tephrosia purpurea against non-structural proteins of dengue virus (DENV) using spectroscopy and computational molecular docking strategies. The selected plant T. Purpurea was partially purified and tested against dengue vectors. The active plant extracts were further purified and characterized by FTIR, GC-MAS and NMR spectra. Resulting four larvicidal compounds (Tephrosin, Purpurin, Deguelin and Rotenone) were identified and used to molecular docking for prediction of predominant binding mode of a ligand with 3D structure of NS2B/NS3 protease that is considered a key technique. The energy minimized 3D structures of selected four compounds were docked with NS2B/NS3 protease using HEX 6.8 docking software. Therefore, the enzyme NS2B/NS3 used as receptor and the chemical compounds were act as ligand molecule. The present results revealed that four compounds showed high inhibitory activity against DENV NS2B/NS3 protease. These findings conclude that these selected compounds could serve as antiviral drugs for dengue infections
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