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

Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (10): 1860-1866. Previous Articles Next Articles

Original Articles

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

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

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

Abstract

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

CLC Number:

O6-39

Cite this article

Chen Haifeng;Gao Kun;Fan Botao;Yuan Shengang;Jia Zhongjian$DZheng Rongliang;Panaye A;Doucet J P. Virtual Screening and Rational Design of Phenylpropanoid Glycosides Analogues Based on Molecular Docking[J]. Acta Chimica Sinica, 2002, 60(10): 1860-1866.

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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

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

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