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 .
A novel approach for the design of phenylpropanoid glycosides (PPGs) analogues is presented. This approach combines virtual bioactive compound generation with molecular docking calculation. For the three types of phenylpropanoid glycosides scaffolds, 150 virtual PPGs analogues (50 for each M:)e respectively) are generated. Each generated structure is docked with telomere DNA receptor. 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 calculate 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 structure-based drug design.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2002年第10期1860-1866,共7页
Acta Chimica Sinica
基金
国家基础研究发展规划 (No .G19980 5 1115 )
国家自然科学基金重点项目 (No.2 983 2 0 5 0 )
国家自然科学基金 (Nos. 2 9872 0 48
2 0 0 73 15 4)
国家高性能计算基金 (No .995 0 7)
国家自然科学基金有机化学创新群体项目 (QTProgram)
国家烟草专卖局科
