Life and Health college, Anhui Science and Technology University, Fengyang 233100, Anhui Province, China.
School of Chemical Engineering, Anhui University of Science and Technology, Huainan 232000, Anhui Province, China.
Comb Chem High Throughput Screen. 2021;24(7):1114-1125. doi: 10.2174/1386207323666200901100529.
Buyang Huanwu Tang (BYHWT) and relevant Traditional Chinese medicine (TCM) has its unique advantages in the treatment of cerebral ischemia. However, its pharmacological mechanism has not been fully explained.
Base on the multi-component, also the entire disease network targets, the present study sets out to identify major bioactive ingredients, key disease targets, and pathways of BYHWT against cerebral ischemia disease by systematic pharmacological methodology.
Both the bioactive compounds from the BYHWT and the positive drugs against cerebral ischemia were fully investigated. The binding targets of the positive drugs were then obtained. A virtual screening protocol was then used to highlight the compound-target interaction and network was constructed to visualize the compound-target binding effect after docking analysis. Moreover, the targets enrichment analysis for biological processes and pathways were performed to further explore the function of bio-targets protein gene and its role in the signal pathway.
A total of 382 active ingredients of the BYHWT and 23 candidate disease targets were identified. Virtual screening results indicated that multiple bioactive compounds targeted multiple proteins. Each compound acts on one or more targets. The mechanisms were linked to 20 signaling pathways, and the key mechanism was related to serotonergic synapse, calcium signaling pathway and camp signaling pathways.
The present study explored the bioactive ingredients and mechanisms of BYHWT against cerebral ischemia by systematic pharmacological methodology. The novel methodology would provide a reference for the lead discovery of precursors, disease mechanism and material base for TCM.
补阳还五汤（BYHWT）和相关的中药（TCM）在治疗脑缺血方面具有独特的优势。然而，其药理机制尚未得到充分解释。
基于多成分，也是整个疾病网络靶点，本研究采用系统药理学方法，确定 BYHWT 治疗脑缺血疾病的主要生物活性成分、关键疾病靶点和途径。
对 BYHWT 的生物活性化合物和治疗脑缺血的阳性药物进行全面研究。然后获得阳性药物的靶标。然后使用虚拟筛选方案突出化合物-靶标相互作用，并构建网络，以可视化对接分析后的化合物-靶标结合效应。此外，对生物过程和途径进行靶标富集分析，以进一步探讨生物靶标蛋白基因的功能及其在信号通路中的作用。
共鉴定出 382 种 BYHWT 的活性成分和 23 个候选疾病靶标。虚拟筛选结果表明，多种生物活性化合物靶向多种蛋白质。每种化合物作用于一个或多个靶标。这些机制与 20 条信号通路有关，关键机制与 5-羟色胺能突触、钙信号通路和 camp 信号通路有关。
本研究采用系统药理学方法探讨了 BYHWT 治疗脑缺血的生物活性成分和机制。该新方法可为 TCM 的先导发现、疾病机制和物质基础提供参考。
