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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
Ligand-receptor docking studies on anti-tumor compounds of phenylpropanoid glycosides (PPGs) were carried out using the virtual compound generation method.A total of 50 pseudo-phenylpropanoid glycosides (PPGs) were generated based on three different framework structures Compounds and their docking with the telomere DNA receptor molecular docking analysis of the known structure of the docking results obtained by the virtual screening of a number of receptors with higher energy and low energy complexes have new Potential of the active compound.This method can make up for the molecular docking research, can only calculate the drug-receptor interaction, the lack of effective design of new compounds.This method is of great significance in the design of structure-based drug molecules