柴胡-黄芩药对主要成分与环氧化酶-2的相互作用  

Interaction Between Cycloxygenase-2 and Main Active Chemical Components of Bupleuri Radix and Scutellariae Radix

作　　者：仝艳[1] 李晓飞[1] 王宪龄[1] 

机构地区：[1]河南中医学院药学院,郑州450008

出　　处：《中国实验方剂学杂志》2014年第15期99-103,共5页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：河南省自然科学基金项目(994021900);郑州市科技攻关项目(10PTGS486-5);河南省教育厅自然科学研究项目(2011B180036);河南中医学院博士科研基金项目(BSJJ2009-12);河南中医学院科技创新支持计划项目(2012PYTD03)

摘　　要：目的:用分子对接、分子动力学模拟和结合自由能计算结合的方法探讨柴胡-黄芩配伍治疗酒精性肝损伤的作用靶点。方法:以环氧化酶-2(COX-2)为作用靶点,以柴胡和黄芩中主要活性成分柴胡皂苷A、柴胡皂苷D、黄芩苷、黄芩素为研究对象,采用分子对接、分子动力学模拟和结合自由能计算结合的方法研究柴胡与黄芩配伍抗酒精性肝损伤的作用机制。结果:柴胡与黄芩起作用的靶点不同,在以COX-2为酒精性肝损伤的治疗靶点时,柴胡-黄芩配伍中的黄芩起主要作用。结论:黄芩素与COX-2的结合能力最强,是起主要作用的中药活性成分。Objective：To investigate the antihepatitis activity of Bupleuri Radix and Scutellariae Radix in compatibility by the combination of docking and molecular dynamics simulation.Method：The cycloxygenase-2 （COX-2） plays an important role in alcoholic liver injury.In this study,four active chemical components of Bupleuri Radix and Scutellariae Radix,including baicalin,baicalein,saikosaponin A and saikosaponin D were docked with COX-2,respectively.Then structures of baicalin and baicalein complexed with COX-2 were used as the initial structure of molecular dynamics simulation and molecular mechanics-paison bohzmann surface area （MM-PBSA） calculation research.Result：It has been found that saikosaponin A and saikosaponin D in Bupleuri Radix have no binding capability with COX-2 and baicalein in Scutellariae Radix has the strongest binding capacity with COX-2.Conclusion：The results have shown that Scutellariae Radix plays a key role when Bupleuri Radix and Scutellariae Radix interact with COX-2 in compatibility.

关 键 词：柴胡-黄芩配伍 分子对接 酒精性肝损伤 分子模拟 结合自由能 

分 类 号：R284.1[医药卫生—中药学]