针对登革病毒2型NS2B/NS3蛋白酶的苄基吲哚酮衍生物的芯片研究

IF 1.2 Q3 MULTIDISCIPLINARY SCIENCES

Journal of Physical Science Pub Date : 2019-12-25 DOI:10.21315/jps2019.30.s2.16

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

摘要

本研究利用Wilchapong等人对10种合成的茚酮衍生物作为登革病毒2型(DENV-2) NS2B/NS3蛋白酶抑制剂进行了硅晶化研究。的同源蛋白晶体结构。随着登革热病毒传播被列为一种新发传染病，预防感染和治疗该病的努力正在不断升级。在Autodock 4.2中采用lamarkian遗传算法确定DENV-2 NS2B/NS3蛋白酶同源蛋白晶体结构的结合模式和合成化合物构象。结果表明，化合物3g和3h具有最高的结合亲和力，并通过氢键、π-π堆叠相互作用和疏水相互作用，适合DENV-2 NS2B/NS3丝氨酸蛋白酶的变构口袋。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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来源期刊

Journal of Physical Science Physics and Astronomy-Physics and Astronomy (all)

CiteScore

1.70

自引率

0.00%

发文量

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.