Zhao Lei, Wu Yan-fei, Gao Yao, Xiang Huan, Qin Xue-mei, Tian Jun-sheng
Yao Xue Xue Bao. 2017 Jan;52(1):99-105.
This study was designed to screen the targets of bioactive ingredients of Baihe Dihuang Tang, and investigate the "multi-components, multi-targets and multi-pathways" intervention mechanism of Baihe Dihuang Tang on psychological sub-health. The ADME/T calculation method was used to screen the active ingredient of Baihe Dihuang Tang, and then using ADME/T calculation method to filtrate the active components of Baihe Dihuang Tang, then Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), Pharm Mapper database and Medical Subject Headings (MeSH) were combined to forecast and filtrate the targets of the main active ingredients. In addition, the predicted targets were verified by the Surflex-dock in Sybyl. The Cytoscape software was used to construct the Baihe Dihuang Tang ingredients-targets-disease network, while Clue GO software was used to analyze the molecular function and biological process of the targets. There are total 11 active ingredients and 21 targets in Baihe Dihuang Tang. A good interaction between them was supported by the score. The 21 targets were mainly involved in gamma-aminobutyric acid signaling pathway, c AMP metabolic process and monoamine transport relevant biological processes. Thus, Baihe Dihuang Tang may play a role in the intervention of psychological sub-health by regulating the activity of G-protein coupled amine receptor and the expression of monoamine neurotransmitter, which reflects the features of traditional Chinese medicine multi-components, multi-targets and multi-pathways. This research provides evidences on the pharmacological mechanism of Baihe Dihuang Tang effect on psychological sub-health.
本研究旨在筛选百合地黄汤活性成分作用靶点,探讨百合地黄汤对心理亚健康状态的“多成分、多靶点、多途径”干预机制。采用ADME/T计算方法筛选百合地黄汤活性成分,然后运用该方法对百合地黄汤活性成分进行过滤,再结合中药系统药理学数据库与分析平台(TCMSP)、Pharm Mapper数据库及医学主题词表(MeSH)对主要活性成分靶点进行预测与筛选。此外,通过Sybyl中的Surflex-dock对预测靶点进行验证。利用Cytoscape软件构建百合地黄汤成分-靶点-疾病网络,同时运用Clue GO软件分析靶点的分子功能及生物学过程。百合地黄汤共有11个活性成分和21个靶点,二者之间存在良好的相互作用。这21个靶点主要涉及γ-氨基丁酸信号通路、cAMP代谢过程及单胺转运相关生物学过程。因此,百合地黄汤可能通过调节G蛋白偶联胺受体活性及单胺类神经递质表达来干预心理亚健康状态,体现了中药多成分、多靶点、多途径的特点。本研究为百合地黄汤改善心理亚健康状态的药理机制提供了依据。