天然产物研究与开发2017，Vol.29Issue(7)：1177-1181,5.DOI:10.16333/j.1001-6880.2017.7.017
一类中草药有效成分与BCL2相互作用的分子模拟研究
Molecular Simulation Study on the Interaction of Active Components of Chinese Herbal Medicine with BCL2
摘要
Abstract
Taking the effective constituents of a kind of Chinese herbs as the research objects,the interactions between these objects and BCL2 were studied using molecular docking and molecular dynamics methods.The results showed that ginsenoside Re and ginsenoside Rb1 had the best docking results.Ginsenoside Re had hydrophobic interactions with 9 amino acid residues in BCL2,such as Asn143,Arg146,Phe104,and formed two hydrogen bonds with different stability,in which the hydrogen bond between O atom and residue Glu136 was more stable.Ginsenoside Rb1 had hydrophobic interactions with 9 amino acid residuesof BCL2,1ike Phe112,Glu136 and Arg146.In addition,seven hydrogen bonds were also formed between ginsenoside Rb1 and BCL2,among them,two hydrogen bonds with Asp103 and Asp103 respectively were more stable.关键词
分子对接/分子动力学/BCL2/人参皂苷Re/人参皂苷Rb1Key words
molecular docking/molecular dynamics/BCL2/ginsenoside Re/ginsenoside Rb1分类
化学化工引用本文复制引用
张丽雷,杨春,张静晓,陈盼盼,刘晓洁..一类中草药有效成分与BCL2相互作用的分子模拟研究[J].天然产物研究与开发,2017,29(7):1177-1181,5.基金项目
湖北省教育厅科学技术研究计划(B2016095) （B2016095）
