目的 基于盘龙七片“祛风除湿”抗炎功效，通过分析盘龙七片“功效成分群”在“饮片-成药-入血成分”间传递的动态规律，筛选出质量标志物（quality markers，Q-Marker）。方法 采用超高效液相-四极杆-飞行时间质谱联用技术（UPLC-Q-TOF-MS/MS）对盘龙七片化学成分群进行表征，根据前期网络药理学分析结果，筛选候选“功效成分群”并以多重反应监测（MRM）模式建立同时定量测定方法。进一步通过评估功效成分群在“饮片-成药-入血成分”间转移规律确定“功效成分群”组成，然后以虚拟分子对接技术筛选候选Q-Marker，最后以“成分-体外活性”关联算法分析候选Q-Marker与关键靶点的结合活性，确定能代表盘龙七片“祛风除湿”抗炎作用的Q-Marker。结果 成分表征鉴定并确定得到44个化学成分，结合网络药理学分析选择其中24个成分作为候选“功效成分群”。进一步评估“饮片-成药-入血”间动态传递规律筛选出7个转移率较高成分。最后通过分子对接及“成分-活性”关联算法确定了6个成分作为盘龙七片“祛风除湿”抗炎功效的Q-Marker。结论 综合盘龙七片化学成分表征、“饮片-成药-入血”间转移规律、关键靶点结合能力和体外活性关联分析结果，将去氢木香内酯、龙胆苦苷、木香烃内酯、β-蜕皮甾酮、迷迭香酸和染料木素6个化合物作为盘龙七片Q-Marker。

Objective To screen quality markers (Q-Marker) of Panlongqi Tablets (盘龙七片, PT) by analyzing the dynamic law of the transmission of its “functional component group” between “decoction piece-prescription medicine-blood component”, based on its anti-inflammation effects of “dispelling wind and dampness”. Methods The UPLC-QTOF-MS/MS technique was used to analyze the chemical constituents of PT, then according to our previous study of network pharmacologic analysis, the “functional component group” was pre-selected. After that, an MRM scan mode of UPLC-MS/MS was employed for the simultaneous quantitative methodology. Moreover, the “functional component group” was selected based on their dynamic transmission pattern in “decoction piece-prescription medicine-blood component”. Furthermore, the the virtual molecular docking technique was used to screen candidate Q-markers. Finally, the combination activity of candidate Q-markers and key targets was analyzed using the “compose-in vitro activity” association algorithm to identify Q-markers that can represent the anti-inflammatory effect of PT. Results A total of 44 components were characterized and identified. Aline with previously network pharmacologic prediction, 24 components were selected as candidate “functional component group”. After “decoction piece-prescription medicine-blood component” transmission analysis, seven components were screened with high transmission rate. Following the molecular docking and “compose-activity” regression calculation, six components were screened as the final Q-Marker that can represent the anti-inflammatory effect of “dispelling wind and dampness” of PT. Conclusion Based on the chemical composition characterization of PT, the transfer rule between “decoction piece-prescription medicine-blood component”, the binding ability of key targets and the correlation analysis results of in vitro activities, the dehydrocostus lactone, gentiopicroside, costunolide, β-ecdysone, rosmarinic acid and genistein were selected as Q-Marker of PT.

R283.6

陕西省科技厅重点产业创新链（群）项目：基于多维整合分析策略的盘龙七片质量标志物发现与大品种技术提升研究（2020ZDLSF 05-08）