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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 study the mechanism and mechanism of Yuanhuzhitong capsule in treating headache and dysmenorrhea. Methods: The interaction between the molecular and target protein in Yuanhu Zhitong Capsules was studied by molecular docking, molecular-target protein network characterization and target protein-bio-pathways information mining. Results: Molecular docking and network analysis found that there are 63 active ingredients in Yuanhu Zhitong Capsules, and most of them have good bioavailability and blood-brain barrier permeability. Coptisine, Protopine and Berberine are the main active ingredients , Which interacts with 28 target proteins such as Glu A2, i NOS, AKR1C2, and ROCK1 to reduce the perception and transmission of pain signals on one hand and to control the relaxation and contraction of vascular / uterine smooth muscle on the other hand to achieve the treatment of pain relief effect. Conclusion: The molecular mechanism of action and the main active ingredients of Yuanhu Zhitong Capsule in relieving pain are determined by data analysis, which helps to reduce the blindness of the follow-up study on the substance basis and molecular mechanism of follow-up efficacy.