关键词: 分子对接, 分子动力学, BCL2, 人参皂苷Re, 人参皂苷Rb1

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 Rb1 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 Rb1 had hydrophobic interactions with 9 amino acid residuesof BCL2,like Phe112,Glu136 and Arg146.In addition,seven hydrogen bonds were also formed between ginsenoside Rb1 and BCL2,among them,two hydrogen bonds with Asp103 and Asp103 respectively were more stable.

Key words: molecular docking, molecular dynamics, BCL2, ginsenoside Re, ginsenoside Rb1