Virtual screening of material basis of Corydalis Rhizoma for treating myocardial ischemia based on molecular docking technology / 中草药

ABSTRACT

Objective: To study the material basis and mechanism of Corydalis Rhizoma in the treatment of myocardial ischemia by using molecular docking technology. Methods In this paper, the target small molecule compounds were screened by TCMSP platform, and Maesrto11.1 software was used to dock the small molecule compounds in Corydalis Rhizoma with the corresponding target protein. Cytoscape 3.6.1 was used to construct multi-component-target network pharmacology figure, and its network characteristics was elucidated by topology analysis. Results: Among the 16 myocardial ischemia-related targets, 8 quaternary amine, 1 flavonoid, and 2 tertiary amine bases showed good docking results. The docking results of quaternary amine compounds and flavonoids were generally better than those of tertiary amines. In the docking results, there were 10 kinds of target protein in the quaternary amine base with higher quaternary amine base than tertiary amine base. The results of network pharmacology analysis showed that the network heterogeneity was 0.57, the average number of adjacent nodes was 3.59, the characteristic network length was 3.02, and the network centrality was 0.21. Conclusion: Corydalis Rhizoma quaternary amine compounds such as coptisine, palmatine, dehydrocorybulbine, jatrorrhizine, columbamine, berberine, and quercetin may be the material basis for the treatment of myocardial ischemia. Corydalis Rhizoma treatment of myocardial ischemia is the result of the interaction between multi-component and multi-target.