用分子对接研究肟类及苯丙素衍生物抗乙肝病毒机理  

Study on Anti-HBV Mechanism of Oximes and Phenylpropanoid Derivatives by Molecular Docking

作　　者：王卫京[1] 詹世平[1] 丁仕强[1] Wang Wei-jing;Zhan Shi-ping;Ding Shi-qiang(不详)

机构地区：[1]大连大学环境与化学工程学院,辽宁大连116622

出　　处：《化工设计通讯》2021年第1期96-98,共3页Chemical Engineering Design Communications

摘　　要：慢性乙型肝炎由感染乙肝病毒(HBV)引起,是中国的重大健康问题之一。在乙肝病毒复制过程中,乙肝病毒聚合酶、核衣壳蛋白和HBx蛋白有重要作用。以这三个蛋白为靶点,以肟类和苯丙素衍生物为配体,通过分子对接得出其结合自由能,并同实验值进行对比。结果显示,以HBx蛋白为靶点的对接值同HBsAg的实验值能够较好吻合,二者变化趋势一致,且对接值和实验值之间的均方差最小。这表明肟类和苯丙素衍生物可能是通过抑制HBx蛋白起到抗乙肝病毒作用。Chronic hepatitis B,caused by hepatitis B virus(HBV),is one of the major health problems in China.In the process of HBV replication,HBV polymerase,nucleocapsid protein and HBx protein play an important role.In this study,these three proteins were used as targets,and oximes and phenylpropanoid derivatives were used as ligands.The binding free energies were obtained through molecular docking and compared with experimental values.The results showed that the docking values targeting HBx protein were in good agreement with the experimental values of HBsAg,and the two change trends were consistent,and the mean square deviation between the docking value and the experimental value was the smallest.This indicates that oximes and phenylpropanoid derivatives may play an anti-hepatitis B virus effect by inhibiting HBx protein.

关 键 词：分子对接 乙肝病毒 肟 苯丙素 

分 类 号：R284[医药卫生—中药学]