Nadirah Zawani Mohd Nesfu, D. Laurain-Mattar, E. Kamarulzaman, H. Wahab, Iffah Izzati Zakaria, M. Hassan, N. Brosse, H. Osman
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引用次数: 1
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.
期刊介绍：
The aim of the journal is to disseminate latest scientific ideas and findings in the field of physical sciences among scientists in Malaysia and international regions. This journal is devoted to the publication of articles dealing with research works in Chemistry, Physics and Engineering. Review articles will also be considered. Manuscripts must be of scientific value and will be submitted to independent referees for review. Contributions must be written in English and must not have been published elsewhere.
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