从网络角度研究元胡止痛胶囊治疗头痛与痛经的分子作用机制

Insights into the mechanism of Yuanhu Zhitong capsules on headaches and dysmenrrhea: a network-based approach

目的:研究元胡止痛胶囊治疗头痛和痛经的药效物质和分子作用机制。方法:采用分子对接、分子-靶蛋白网络特征分析以及靶蛋白-生物通路信息挖掘的方法研究元胡止痛胶囊中分子与靶蛋白的相互作用。结果:分子对接与网络分析发现元胡止痛胶囊中有63个活性成分,且大部分具有良好的生物利用度和血脑屏障通透性,其中Coptisine,Protopine,Berberine等17个为其主要活性成分,可通过与Glu A2,i NOS,AKR1C2,ROCK1等28个靶蛋白相互作用,一方面降低疼痛信号的感知和传递,另一方面调控血管/子宫平滑肌的舒张与收缩,进而达到缓解疼痛的治疗作用。结论:通过数据分析确定了元胡止痛胶囊止痛的分子作用机制和主要活性成分,有助于减少后续药效物质基础和分子作用机制实验研究的盲目性。

Objective： To reveal the mechanism and active compounds of Yuanhu Zhitong capsules on headaches and dysmenorrhea. Methods： Molecular docking,network analysis,and data mining were employed to screen the active molecules and illustrate the mechanism. Results： There were 63 active compounds,most of which had good oral bioavailability and could penetrate into brain tissue. Among them,17 molecules such as coptisine,protopine,and berberine were identified as the key components. And they could not only reduce the sensitivity of nociceptors,but also regulate the uterine contraction and relaxation or the neurogenic vasodilation during headache attacks through interacting with 28 targets such as GluA2,iNOS,AKR1C2,and ROCK1. Conclusion： The molecular mechanism and the key active compounds of Yuanhu Zhitong capsules were identified in this study,which is helpful for future experiments on the targets and active compounds.