Interaction between components of Buyang Huanwu Decoction and targets associated with ischemic stroke based on molecular docking method / 中草药

ABSTRACT

Objective: To investigate the interaction between the components of Buyang Huanwu Decoction (BYHWD) and the targets associated with ischemic stroke by using molecular docking technique, and explore the effective material basis and main targets of BYHWD. Methods: A total of 46 key protein targets associated with cerebral infarction of the human body were selected, 204 components of BYHWD were screened from the TCMSP database, and these components and targets were docked using molecular docking technology, thereby to get the Total Score. Cytoscape3.7.1 software was applied to establish network model of component-protein targets. At the same time, total quantum statistical moment similarity method was used to analyze the imprinting behaviors of these targets. Results: From molecular docking results, 22 components had good interactions with 40 or more protein targets, and 22 protein targets had good interactions with 80 or more components for the treatment of cerebral infarction. Conclusion: Molecular docking method can be used to find the active ingredients and main targets of BYHWD in treating ischemic stroke, providing certain reference for further study on the mechanism of BYHWD in treating ischemic stroke.