川芎活血化瘀和行气止痛作用的计算机模拟研究

Computer simulation study on effects of promoting blood circulation for removing blood stasis and regulating qi-flowing for relieving pain of sichuan lovage rhizome

目的:从分子层面研究川芎活血化瘀与行气止痛的作用特征,为其临床应用提供实验依据。方法:利用配体聚类和化学空间研究川芎所含化合物的物理化学性质;利用分子对接和生物网络研究川芎活血化瘀与行气止痛的作用特征。结果:川芎中的化合物分为10类,在化学空间具有很好的分散性;所建的网络模型中,活血化瘀与行气止痛作用网络的特征分布存在部分的相似之处,其网络中每个化合物的平均靶点数分别为2.67和2.22,而且,网络中化合物的总数为30,反映川芎的多成分-多靶点作用。结论:计算机模拟直观显示了川芎活血化瘀与行气止痛的作用特征异同点,从分子层面揭示川芎的多靶点作用,为其具有不同功效提供解释。

Objective： To investigate characteristics of effects of promoting blood circulation for removing blood stasis and regulating qi-flowing for relieving pain of sichuan lovage rhizome, to provide an experimental basis for clinical application. Methods： The physical properties of compounds in sichuan lovage rhizome were studied by using ligand clustering and chemical space research methods, and the function characteristics of promoting blood circulation for removing blood stasis and regulating qi-flowing for relieving pain of sichuan lovage rhizome was researched by using molecular docking and biological networks. Results： The compounds in sichuan lovage rhizome could be divided into 10 categories, and the dispersity of them in the chemistry space was good. There were some similarities in feature distribution of promoting blood circulation for removing blood stasis and regulating qi-flowing for relieving pain effect in network model built already. The average number of target of each compound in the network was 2.67 and 2.22, respectively, and there were a total of 30 kinds of compounds in the network, and it reflected multiple targets and multiple components effects of sichuan lovage rhizome. Conclusion： Computer simulation method shows the differences and similarities in promoting blood circulation for removing blood stasis and regulating qi-flowing for relieving pain effect of sichuan lovage rhizome, and reveals the its multiple targets effect from molecular level, and provides explanation for the different efficacies of sichuan lovage rhizome.