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基于“底物包膜”假说,以现有HIV-1蛋白酶抑制剂Darunavir为模板构建药效团模型并对中药化学数据库进行搜索;采用分子对接方法进一步考察化合物与HIV-1蛋白酶结合情况及其与“底物包膜”符合程度,优先选出两个化合物Annomonicin和去乙酰蟾蜍它灵;应用分子动力学方法对这两个化合物进行动力学模拟,观察它们与蛋白酶结合的复合物在动力学过程中的稳定性并计算其结合自由能,综合评价筛选结果,最终确定化合物Annomonicin具有更潜在的深入研究价值.
Based on the “substrate envelope” hypothesis, the current HIV-1 protease inhibitor Darunavir was used as a template to construct a pharmacophore model and to search the Chinese chemical database. The molecular docking method was used to further investigate the binding of the compound to HIV-1 protease And their compatibility with “substrate envelope ”, the two compounds Annomonicin and deacetyl topazamide are preferentially selected. The two compounds are subjected to kinetic simulation using molecular dynamics to observe their combination with protease The stability of the material during kinetics and the calculation of its free energy of binding, comprehensive evaluation of the screening results, and ultimately determine the compound Annomonicin has more potential for further research.