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目的用现代化学信息学手段和中药化学数据库寻找新的抗H IV药物。方法利用现有的抗H IV的药物作模版,进行中药分子数据库搜索,然后采用分子对接方法得到H IV-1蛋白酶受体与亚叶酸的合理复合物结构,用分子动力学方法对对接结果分别进行无水存在200 ps和有水存在50 ps的模拟。结果根据数据库搜索和对接,认为亚叶酸可以作为药物开发的起点。通过分析分子动力学数据,可以了解配体各个区域与受体相互作用的细节和变化规律。结论本工作得到的H IV-1蛋白酶与中药分子抑制剂的结合模式信息将有助于设计和改造出效果更好的抗H IV-1蛋白酶抑制剂。
Objective To search for new anti-H IV drugs using modern chemical informatics methods and Chinese medicine chemical database. Methods The existing anti-H IV drugs were used as templates to search the molecular database of traditional Chinese medicine. Then the rational docking structure of H IV-1 protease receptor and leucovorin was obtained by molecular docking method. The docking results were obtained by molecular dynamics method. The simulations were carried out in the absence of 200 ps and in the presence of water at 50 ps. Results According to the database search and docking, it was considered that folinic acid can be used as a starting point for drug development. By analyzing the molecular dynamics data, we can understand the details of the interaction between ligands and receptors in each region. Conclusion The binding mode information of the H IV-1 protease obtained from this work and molecular inhibitors of traditional Chinese medicines will help to design and transform better anti-H IV-1 protease inhibitors.