Nguyen Duy Phuong, Nguyen Ha Xuan, Van Nguyen Hue, Dang Linh Mai, Nguyen Minh Tho, Minh Nguyen Hue Thi
Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam.
Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Viet Nam.
J Mol Graph Model. 2025 May;136:108936. doi: 10.1016/j.jmgm.2024.108936. Epub 2024 Dec 27.
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.
丙型肝炎病毒（HCV）会引发多种肝脏疾病，使其成为一个影响全球数百万人的全球性健康问题。NS3/4A蛋白酶一直被视为使用直接抗病毒药物及其衍生物进行抗HCV治疗的常见靶点。在被提议作为新型治疗产品替代品的天然产物中，发现软珊瑚化合物含有具有多种生物活性特性的类固醇，可有效治疗HCV。通过计算方法从软珊瑚提取物中筛选潜在的HCV抑制剂，对它们进行筛选以寻找HCV抑制剂。在188种被考虑的类固醇中，选择了五种顶级化合物，使用分子对接和动力学模拟评估其结合亲和力和稳定性，并评估其吸收、分布、代谢、排泄和毒性，以评估药物性能。
