摘要
目的:通过文献分析明确生脉散防治心脏损伤的效应,虚拟筛选生脉散中潜在的天然核因子E2相关因子(Nrf2)激动剂活性成分,研究生脉散中激活Nrf2防治心脏损伤的药效物质。方法:借助Citespace V软件分析近20年CNKI数据库中生脉散研究的热点;同时在TCMSP数据库中搜索得到生脉散的化学成分,经筛选后结合《中华人民共和国药典》记载,共得到31个活性成分,采用SwissDock分子对接网络平台与Nrf2靶点进行分子对接,以结合能力评分筛选生脉散中具有潜在Nrf2激动活性的成分。结果:近20年文献分析发现冠心病、心脏毒性、心肌炎、心力衰竭等心脏损伤是生脉散研究热点;而生脉散中的31个活性成分均与Nrf2产生较好结合,其中结合能力较好的化合物大小顺序为人参皂苷Re>人参皂苷Rb1>Alexandrinqt>花生四烯酸>人参皂苷Rg5qt,Alexandrinqt与Nrf2靶点的结合匹配度最高。结论:基于分子对接的虚拟筛选提示Alexandrinqt与Nrf2的结合能力最强,将有望成为天然的Nrf2激动剂,并可将其作为先导化合物进行结构改造,是潜在的防治心脏损伤活性成分。
Objective: To clarify the effect of Shengmai San on prevention and treatment of heart injury through literature analysis, to screen the potential natural nuclear factor E2 related factor(Nrf2) agonist active ingredients in Shengmai San, and to study the effect of activating Nrf2 in Shengmai San on preventing and treating heart injury. Methods: Citespace V played a very important role in analyzing the hotspots of Shengmai San literatures which were published in recent 20 years from CNKI. Meanwhile, the chemical composition of Shengmai San was obtained from TCMSP. After screening, 31 active components which were obtained by Chinese Pharmacopoeia and the molecular docking(Based on SwissDock) was used for docking with Nrf2 target to screen the potential active components in Shengmai San according to the ability that the components combine with Nrf2. Results: Our analysis of the literature published over the last two decades shows that coronary artery heart disease, cardiotoxicity, myocarditis, heart failure and other heart damage is the hot spot of Shengmai San researches. 31 active components in Shengmai San were well combined with Nrf2. According to the ability that the active components combine with Nrf2 from high to low sort, followed by Ginsenoside Re, Ginsenoside Rb1,Alexandrinqt, Arachidonate, Ginsenoside Rg5qt. And Alexandrinqt is more compatible with Nrf2 target than any other substance. Conclusion: Based on the virtual screening resulting from the molecular docking, Alexandrinqt exhibits the highest capacity binding with the Nrf2, which is expected as a natural agonist for Nrf2.Furthermore, it could be used as a lead compound for the structural modification. Therefore, Alexandrinqt could be treated as the active ingredient potentially preventing the heart injury.
作者
高歌
周鹏
宋睿
王舒舒
王翔
王靓
GAO GeZHOU Peng;SONG Rui;WANG Shu-shu;WANG Xiang;WANG Liang(Graduate School of Anhui University of Traditional Chinese Medicine,Hefei Anhui 230012,China;School of Integrated Traditional Chinese and Western Medicine,Anhui University of Traditional Chinese Medicine,Hefei Anhui 230012,China;Institute of Integrated Traditional Chinese and Western Medicine,Anhui Academy of Traditional Chinese Medicine,Hefei Anhui 230012,China)
出处
《中医药导报》
2021年第4期36-39,43,共5页
Guiding Journal of Traditional Chinese Medicine and Pharmacy
