【摘要】 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。更多还原

【Abstract】 Aim To report the preliminary result of the HIV inhibitor screening based on cheminformatics tools and the traditional Chinese medicine database.Methods Database search was carried out with saquinavir molecule as a template,further screening was made with docking.Detailed studies using molecular dynamics simulation of 50 ps and 200 ps were made with respect to a potential leading compound,leucovorin.Results The leucovorin molecule distinguished from other molecules as a potential drug candidate and is subject to extensive studies.The bonding profile and energy were calculated with MD simulations.Conclusion Our results could be very helpful when we modify leucovorin or design new inhibitors against HIV.更多还原