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The In-silico Studies of Benzylidene Indanone Derivatives Towards Dengue Virus Type-2 NS2B/NS3 Protease

Abstract : This research focuses on the in-silico study of ten synthesised indanone derivatives as dengue virus type-2 (DENV-2) NS2B/NS3 protease inhibitor using Wilchapong et al. 's homology protein crystal structure. The effort to prevent the infection and cure the disease were escalating as the dengue virus transmission has been classified as an emerging infectious disease. The Lamarckian genetic algorithm was employed in Autodock 4.2 to determine the binding modes and synthesised compounds conformation towards DENV-2 NS2B/NS3 protease homology protein crystal structure. The in-silico study reveals that the compound, 3g and 3h have the highest binding affinity and fit into the allosteric pocket of DENV-2 NS2B/NS3 serine protease with hydrogen bonding, the π-π stacking interaction and hydrophobic interaction.
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https://hal.univ-lorraine.fr/hal-02511078
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Nadirah Zawani Mohd Nesfu, Dominique Laurain-Mattar, Ezatul Kamarulzaman, Habibah A. Wahab, Iffah Izzati Zakaria, et al.. The In-silico Studies of Benzylidene Indanone Derivatives Towards Dengue Virus Type-2 NS2B/NS3 Protease. Journal of Physical Science, Universiti Sains Malaysia, 2019, 30 (Supp.2), pp.191-198. ⟨10.21315/jps2019.30.s2.16⟩. ⟨hal-02511078⟩

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