基于分子对接技术的补阳还五汤成分与缺血性脑卒中靶点的相互作用研究

目的运用分子对接技术研究补阳还五汤成分与缺血性脑卒中靶点的相互作用,探索补阳还五汤的有效物质基础及主要作用靶点。方法选取与缺血性脑卒中有关的人体46个关键蛋白靶标,从数据库中筛选204个补阳还五汤活性成分,采用分子对接技术将所获得的活性分子与关键靶点对接,得到TotalScore,同时建立多成分-多靶点网络模型,再运用总量统计矩相似度法分析各靶点与所有靶点总体行为的相似性。结果通过分子对接虚拟筛选补阳还五汤治疗缺血性脑卒中的活性小分子,其中有22个成分与40个或以上蛋白靶点有较好的相互作用,虚拟筛选治疗缺血性脑卒中的主要靶点,其中22个蛋白靶点与80个或以上成分有较好的相互作用。结论基于分子对接的虚拟筛选方法可用来寻找补阳还五汤治疗缺血性脑卒中的活性成分及主要靶点,为进一步深入研究补阳还五汤治疗脑梗死的作用机制提供一定参考。

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

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.