Zhong Yuanyuan, Luo Jiekun, Tang Tao, Li Pengfei, Liu Tao, Cui Hanjin, Wang Yang, Huang Zebing
Institute of Integrative Medicine, Xiangya Hospital, Central South University, Changsha 410008, China.
Department of Gerontology, Traditional Chinese Medicine Hospital Affiliated to Xinjiang Medical University, Urumqi 830000, China.
Evid Based Complement Alternat Med. 2018 Oct 4;2018:8916938. doi: 10.1155/2018/8916938. eCollection 2018.
Xuefu Zhuyu decoction (XFZYD), a traditional Chinese medicine (TCM) formula, has been demonstrated to be effective for the treatment of traumatic brain injury (TBI). However, the underlying pharmacological mechanisms remain unclear. This study aims to explore the potential action mechanisms of XFZYD in the treatment of TBI and to elucidate the combination principle of this herbal formula.
A network pharmacology approach including ADME (absorption, distribution, metabolism, and excretion) evaluation, target prediction, known therapeutic targets collection, network construction, and molecule docking was used in this study.
A total of 119 bioactive ingredients from XFZYD were predicted to act on 47 TBI associated specific proteins which intervened in several crucial pathological processes including apoptosis, inflammation, antioxidant, and axon genesis. Almost each of the bioactive ingredients targeted more than one protein. The molecular docking simulation showed that 91 pairs of chemical components and candidate targets had strong binding efficiencies. The "Jun", "Chen", and "Zuo-Shi" herbs from XFZYD triggered their specific targets regulation, respectively.
Our work successfully illuminates the "multicompounds, multitargets" therapeutic action of XFZYD in the treatment of TBI by network pharmacology with molecule docking method. The present work may provide valuable evidence for further clinical application of XFZYD as therapeutic strategy for TBI treatment.
血府逐瘀汤（XFZYD）是一种中药方剂，已被证明对创伤性脑损伤（TBI）的治疗有效。然而，其潜在的药理机制仍不清楚。本研究旨在探讨血府逐瘀汤治疗TBI的潜在作用机制，并阐明该中药方剂的配伍原理。
本研究采用了一种网络药理学方法，包括ADME（吸收、分布、代谢和排泄）评估、靶点预测、已知治疗靶点收集、网络构建和分子对接。
预测血府逐瘀汤共有119种生物活性成分作用于47种与TBI相关的特异性蛋白质，这些蛋白质参与了包括细胞凋亡、炎症、抗氧化和轴突生成等几个关键的病理过程。几乎每种生物活性成分都靶向不止一种蛋白质。分子对接模拟表明，91对化学成分与候选靶点具有较强的结合效率。血府逐瘀汤中的“君”、“臣”和“佐使”药分别触发了它们特定的靶点调控。
我们的工作通过网络药理学结合分子对接方法成功阐明了血府逐瘀汤治疗TBI的“多成分、多靶点”治疗作用。本研究可能为血府逐瘀汤作为TBI治疗的治疗策略进一步临床应用提供有价值的证据。
