摘要
药理实验研究表明,黄芩-栀子药对主要成分黄芩苷和栀子苷配伍可抗脑缺血炎性损伤,其作用机制可能与抑制COX-2的表达和活性有关。在此基础上,本文运用密度泛函理论和分子对接方法,以黄芩苷和栀子苷为研究对象,以环氧合酶COX-2为靶点,从分子水平上揭示黄芩苷和栀子苷的结构与抗炎活性之间的关系,探讨黄芩苷-栀子苷配伍治疗脑缺血炎性损伤的作用机制。综合研究结果可知,黄芩苷对COX-2的抑制作用大于栀子苷对COX-2的抑制作用,黄芩苷的抗炎活性强于栀子苷,从而为黄芩苷和栀子苷的抗炎活性和作用研究提供了实验基础和理论依据。
The experimental studies have shown that the combination of baicalin and geniposide can inhibit the inflammatory injury caused by cerebral ischemia,and its mechanism may be related to the inhibition of expression and activity of COX-2.On this basis,density functional theory method was used to discover the relationship between the structure and anti-inflammatory activity of baicalin and geniposide.In order to further reveal the anti-inflammatory mechanism of baicalin and geniposide,molecular docking method was used to simulate the interaction of baicalin and geniposide with COX-2.Based on the results of quantum chemistry and molecular docking,it can be conclusion that the inhibitory effect of baicalin on COX-2 is greater than that of geniposide on COX-2,and the anti-inflammatory activity of baicalin is stronger than that of geniposide.In this paper,it was revealed that baicalin and geniposide can inhibit the activity of COX-2,which provided an experimental and theoretical basis for the research on the anti-inflammatory activities and effects of baicalin and geniposide at the molecular level.
作者
刘靖丽
张拴
张光辉
郭勇
LIU Jing-li;ZHANG Shuan;ZHANG Guang-hui;GUO Yong(Shaanxi Key Laboratory of Chinese Medicine Fundamentals and New Drugs Research,Shaanxi University of Chinese Medicine,Xianyang 712046,China;College of Chemistry,Sichuan University,Chengdu 610064,China)
出处
《化学研究与应用》
CAS
北大核心
2023年第3期669-673,共5页
Chemical Research and Application
基金
陕西省自然科学基础研究项目(2021JQ-732)资助
陕西省教育厅项目(17JK0199)资助。
