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中文摘要：
P-TEFb结构中与Tat蛋白的结合位点是新型抗HIV-1药物设计和虚拟筛选的重要靶标.对含有两个锌指结构的Tat.P-TEFb复合物体系进行了14ns的分子动力学模拟,应用MM-PBSA/GBSA方法计算体系的结合自由能,以及通过基于氨基酸残基的能量分解来探究体系中蛋白质之间的相互作用.结果表明范德华作用能是复合物形成的主要驱动力,Cys261与ZN88之间的配位作用是结合自由能的最大贡献者.根据Tat.P-TEFb体系的动力学结构信息和残基能量分解结果预测了P-TEFb结构中可能的活性位点.位点Ⅰ和位点Ⅱ应可作为基于受体三维结构的抗HIV-1药物分子设计的起始位点.模拟计算的结果可以为进一步指导药物设计奠定基础.
英文摘要：
Tat.P-TEFb complex is considered as an important potential drug target site.Here a 14 ns mole-cular dynamics simulation of the complex containing two zinc finger motifs combined with MM-PBSA/GBSA computations and energy decomposition was performed.The results indicated that the intermolucular Van der Waals interaction contributed much to the binding process.The coordination between ZN88 and Cys261 of Cyclin T1 contributed most in the binding energy.With the dynamics structure information and the pair inter-action analysis,some hot spots of P-TEFb were identified.Site Ⅰ and site Ⅱ could be considered as initial sites of designing and virtual screening HIV-1 inhibitors.The results can lay a foundation for further drug discovery.
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