On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-12-27 DOI:10.1016/j.jmgm.2024.108936

Duy Phuong Nguyen , Ha Xuan Nguyen , Hue Van Nguyen , Linh Mai Dang , Minh Tho Nguyen , Hue Thi Minh Nguyen

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引用次数: 0

Abstract

The Hepatitis C virus (HCV) causes a variety of liver diseases, making it a global health issue that affects millions of people in the world. The NS3/4A protease has been considered a common target for anti-HCV treatments using direct-acting antiviral agents and their derivatives. Of the natural products that have been proposed for novel therapeutic product alternatives, the soft coral compounds are found to contain steroids with various bioactive properties for effective HCV treatments. They are screened to search for HCV inhibitors using computational approaches to screen for potential HCV inhibitors from the extracts of soft corals. Among 188 steroids considered, the five top compounds are selected for evaluation of binding affinities and stabilities using molecular docking and dynamics simulations, as well as with absorption, distribution, metabolism, excretion, and toxicity to assess the drug's performance.

Abstract Image

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软珊瑚中提取的抗丙型肝炎病毒NS3/4A蛋白酶类固醇的研究。

丙型肝炎病毒（HCV）引起多种肝脏疾病，使其成为影响全球数百万人的全球性健康问题。NS3/4A蛋白酶被认为是使用直接作用抗病毒药物及其衍生物抗hcv治疗的共同靶点。在已被提议作为新型治疗产品替代品的天然产物中，软珊瑚化合物被发现含有具有各种生物活性特性的类固醇，可有效治疗HCV。利用计算方法筛选软珊瑚提取物中潜在的HCV抑制剂，对它们进行筛选以寻找HCV抑制剂。在考虑的188种类固醇中，选择前5种化合物，通过分子对接和动力学模拟来评估结合亲和力和稳定性，并通过吸收、分布、代谢、排泄和毒性来评估药物的性能。

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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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.