一类中草药有效成分与BCL2相互作用的分子模拟研究

摘要

以一类中草药有效成分为研究对象,使用分子对接和分子动力学方法,研究了其与BCL2酶的相互作用.结果表明,筛选出的人参皂苷Re、人参皂苷Rb1具有最好的对接结果.通过分子动力学方法分别获取了人参皂苷Re、人参皂苷Rb1与BCL2结合的稳定结构.其中,人参皂苷Re与Asn143、Arg146、Phe104等9个氨基酸残基有疏水作用,形成了2个稳定性不同的氢键,其中O原子与残基Glu136形成的氢键较为稳定.人参皂苷Rb1分别与残基Phe112、Glu136、Arg146等9个氨基酸残基有疏水作用,形成7个氢键,其中与残基Asp140和Asp103中的O原子形成的2个氢键最为稳定.%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.