目的 对赤芍、黄柏2味药材进行网络药理学研究, 探索二者干预阿尔茨海默病的作用机制。方法 采用分子对接与网络药理学分析方法对赤芍、黄柏所含的199种化合物与23个老年痴呆疾病相关靶标间的相互作用进行分析。结果 黄柏、赤芍所含化合物在化学空间上具有较好的类药性;网络分析揭示了赤芍、黄柏是通过调节GSK-3β、caspase-7、BchE、mTOR等靶蛋白表达来发挥抗阿尔茨海默病作用的。结论 网络药理学的研究方法有助于搜寻赤芍、黄柏中可能的活性分子并阐明其作用机制。

Objective To conduct computing network pharmacological studies on Paeoniae Rubra Radix (Chishao) and Phellodendri Cortex (Huangbai), and to explore their mechanism for intervening Alzheimer's disease (AD). Methods The interactions among 199 compounds from the two kinds of Chinese Herbs (Chishao and Huangbai) and 23 approved drug targets related to AD were studied with molecular docking and network pharmacological analysis methods. Results The most of the compounds in Chishao and Huangbai exhibit good drug-like properties. The mechanism of Chishao and Huangbai may be that they modulate the expression of GSK-3β, caspase-7, BchE, and mTOR to resist AD. Conclusion The method of network pharmacological studies is helpful to explore the possible active molecules in Chishao and Huangbai and elucidate the mechanism of action.

国家科技部重大新药创制项目:现代中药创新集群与数字制药技术平台(2013ZX09402203)