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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (10): 1860-1866. 上一篇    下一篇

研究论文

基于分子对接的苯丙素甙（PPGs）类化合物的虚拟筛选和合理设计

陈海峰;高坤;范波涛;袁身刚;贾忠建$D郑荣梁;Panaye A;Doucet J P   

  1. 中国科学院上海有机化学研究所.上海(200032);兰州大学化学华工学院,兰州 (730000);巴黎第七大学ITODYS研究所.法国,巴黎(75005)$D兰州大学生命科学院 生物物理实验室,兰州(730000)
  • 发布日期:2002-10-15

Virtual Screening and Rational Design of Phenylpropanoid Glycosides Analogues Based on Molecular Docking

Chen Haifeng;Gao Kun;Fan Botao;Yuan Shengang;Jia Zhongjian$DZheng Rongliang;Panaye A;Doucet J P   

  1. Key Laboratory of Computer Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences.Shanghai(200032);State Key Laboratory of Applied Organic Chemistry, Lanzhou University,Lanzhou (730000);ITODYS, CNRS UMR7086, Universite Paris 7, 1, rue Guy de la Brosse.France,Paris(75005)$DCollege of Life Sciences, Laboratory of Bio-physics, Lanzhou University,Lanzhou(730000)
  • Published:2002-10-15

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550

被引次数

1

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。

关键词: 苯丙素甙类, 药物, 分子设计

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 type 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.

Key words: phenylpropanoid glycosides analogues, DRUGS, MOLECULAR DESIGN

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