Presently, there are no effective vaccines and anti-virals for the prevention and treatment of Hepatitis C virus infections and hence there is an urgent need to develop potent HCV inhibitors. In this study, we have carried out molecular docking, molecular dynamics and 3D-QSAR on heteroaryl 3-(1,1-dioxo-2H-(1,2,4)-benzothiadizin-3-yl)-4-hydroxy-2(1H)-quinolinone series using NS5B protein. Total of 41 quinolinone derivatives is used for molecular modeling study. The binding conformation and hydrogen bond interaction of the docked complexes were analyzed to model the inhibitors. We identified the molecule XXXV that had a higher affinity with NS5B. The molecular dynamics study confirmed the stability of the compound XXXV-NS5B complex. The developed CoMFA descriptors parameters, which were calculated using a test set of 13 compounds, were statistically significant. Our results will provide useful insights and lead to design potent anti-Hepatitis C virus molecules.

中文翻译：

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喹啉酮衍生物的比较分子场分析和分子对接研究表明潜在的丙型肝炎病毒抑制剂。

目前，尚无有效的预防和治疗丙型肝炎病毒感染的疫苗和抗病毒药物，因此迫切需要开发有效的HCV抑制剂。在这项研究中，我们对杂芳基 3-(1,1-dioxo-2H-(1,2,4)-benzothiadizin-3-yl)-4-hydroxy-2 进行了分子对接、分子动力学和 3D-QSAR。 (1H)-喹啉酮系列使用NS5B蛋白。共有 41 种喹啉酮衍生物用于分子建模研究。分析对接复合物的结合构象和氢键相互作用以模拟抑制剂。我们鉴定了与 NS5B 具有更高亲和力的分子 XXXV。分子动力学研究证实了化合物XXXV-NS5B复合物的稳定性。使用 13 种化合物的测试集计算开发的 CoMFA 描述符参数，具有统计学意义。我们的结果将提供有用的见解并导致设计有效的抗丙型肝炎病毒分子。