【摘要】 采用虚拟化合物生成法对抗肿瘤的苯丙素甙 (PPGs)类化合物进行了配体受体对接研究 .以三种不同的骨架结构为基础分别生成了五十个虚拟苯丙素甙 (PPGs)类化合物 ,并将它们与端粒DNA受体进行分子对接 ,分析已知结构的对接结果 ,通过虚拟筛选的方法得到了一批与受体相互作用能较高并且复合物能量较低的新的有潜力的活性化合物 .该方法可以弥补分子对接研究中 ,只能计算药物与受体的相互作用 ,无法有效设计新化合物的不足 .这种方法在基于结构的药物分子设计中具有重要的意义更多还原

【Abstract】 A novel approach for the design of phenylpropanoid glycosid es (PPGs) analogues is presented. This approach combines virtual bioactive compoun d generation with molecular docking calculation. For the three types of phenylpro panoid glycosides scaffolds, 150 virtual PPGs analogues (50 for each type respec tively) are generated. Each generated structure is docked with telomere DNA rece ptor. By comparing with the docking results of verbascoside structure, a set of new PPGs analogues is selected. The analogues with high docking energy and their telomere DNA complexes with low energy are considered as promising candidates. The approach overcomes the shortcoming of docking study, which can only calculat e the interaction energy of ligand and receptor, but can not efficiently design new compounds. The results show that the approach is a feasible way for the stru cture-based drug design.更多还原