基于UPLC-Triple-TOF-MS和网络药理学快速建立郁金潜在中药质量标志物成分库

目的 根据中药质量标志物（quality marker,Q-Marker）的理念，建立不同基源郁金的潜在Q-Marker库。方法 采用超高效液相色谱-三重四极杆-飞行时间质谱联用（UPLC-Triple-TOF-MS）技术，建立郁金化学成分高分辨质谱数据库，通过网络药理学等方法构建“化学成分-靶点-通路”预测郁金潜在的Q-Marker。结果 郁金药材中共鉴定出46个化学成分，其中共有成分12个。以共有成分为Q-Marker候选物进行网络药理学分析，预测姜黄酮、莪术双环烯酮、莪术二酮、莪术烯醇、莪术醇、二氢姜黄素、去甲氧基姜黄素和莪术呋喃二烯酮可作用于5羟色胺受体（HTR1A、HTR2A、HTR1D、HTR1B）、阿片受体（OPRK1、OPRM1、OPRD1、OPRL1）等靶点，通过调控神经活性配体-受体相互作用、血清素能突触、钙信号通路、cAMP信号通路、逆行内源性大麻素信号等重要通路发挥抗抑郁的作用。结论 通过UPLC-Triple-TOF-MS技术和网络药理学方法，可以快速分析和确定中药郁金的化学成分，建立郁金的潜在Q-Marker库。

Rapid establishment of a database of potential quality markers (Q-Marker) of traditional Chinese medicine in Curcuma Radix based on UPLC-Triple-TOF-MS and network pharmacology

Objective According to the concept of Q-Marker of traditional Chinese medicine, to establish a potential Q-Marker library of different sources of Yujin (Curcuma Radix). Methods Ultra-performance liquid chromatography and triple quadrupole time-of-flight mass spectrometry (UPLC-Triple-TOF-MS) technology was used to establish a high-resolution mass spectrometry database of the chemical constituents of Curcuma Radix, and the chemical constituents-targets were constructed by methods such as network pharmacology. Point-channel prediction of Curcuma Radix Q-Marker. Results A total of 46 chemical components and 12 common components were identified in Curcuma Radix decoction pieces. Using common components as Q-Marker candidates for network pharmacology analysis, it was predicted that turmerone, curcumenone, curdione, curcumenol, curcumol, dihydrocurcumin, demethoxycurcumin and furanodienone can act on serotonin receptors (HTR1A, HTR2A, HTR1D, HTR1B), opioid receptors (OPRK1, OPRM1, OPRD1, OPRL1) and other targets, through the regulation of neuroactive ligand-receptor interactions, serotonergic synapses, calcium signaling pathways, cAMP signaling pathways, retrograde endocannabinoids important pathways such as signaling play an anti-depressant effect. Conclusion UPLC-Triple-TOF-MS technology and network pharmacology methods can be used to quickly analyze and determine the chemical components of traditional Chinese medicine Curcuma Radix, and establish a potential Q-Marker library of Curcuma Radix.