目的 从质量传递的角度探究枳实-白术药对的组方配伍规律。方法 采用超高效液相色谱-三重四极杆串联质谱（UPLC-QqQ-MS/MS）技术建立辛弗林、柚皮苷、芸香柚皮苷、橙皮苷、新橙皮苷、甜橙黄酮、异橙黄酮、木犀草苷、橙皮素、橘皮素、木犀草素、白术内酯I、白术内酯II、白术内酯III、绿原酸、新绿原酸、隐绿原酸、柚皮素18种枳实-白术药对中主要活性成分的定量测定方法；并结合主成分分析（principal component analysis，PCA）等化学计量学方法对14批不同来源枳实和白术饮片的质量进行评价；通过分子对接技术考察枳实-白术药对中18种主要活性成分与5-羟色胺4受体（5-hydroxytryptamine 4 receptor，5-HT4R）和水通道蛋白4受体（aquaporin 4 receptor，AQP4R）的结合能，用于评价其对肠道蠕动及水液代谢的作用；通过对枳术丸、枳术散、枳术汤以及枳实制白术中18种成分的含量进行测定，计算枳实-白术药对中18种成分在不同组方中的转移率。在此基础上，综合探究枳实-白术药对的组方配伍规律。结果 同时测定18种成分的定量测定方法学良好；不同产地和来源的枳实和白术饮片质量差别较大；PCA显示，枳实饮片3个主成分和白术饮片2个主成分的累积方差贡献率分别为85.37%和66.51%，综合评价确定Z10枳实饮片和S4白术饮片质量更佳。芸香柚皮苷、橙皮苷、木犀草苷与5-HT4R的对接能力强（结合能≤−41.840 kJ/mol），橙皮苷、芸香柚皮苷和柚皮苷与AQP4R的对接能力强（结合能≤−35.564 kJ/mol）。枳术丸、枳术散、枳术汤和枳实制白术中18种活性成分的转移率分别为5.80%～159.24%、39.02%～137.61%、7.10%～463.07%和4.18%～429.07%。结论 探究了枳实-白术药对的组方配伍规律，为相关制剂在临床的合理应用提供理论依据。

Objective To explore the compatibility law of Zhishi (Aurantii Fructus Immaturus, AFI)-Baizhu (Atractylodis Macrocephalae Rhizoma, AMR) herb pair from the perspective of quality transfer. Methods In the current study, a determination method of 18 main active components in the couplet medicines of AFI-AMR such as synephrine, naringin, narirutin, hesperidin, neohesperidin, sinensetin, isosinensetin, luteolin, hesperidin, citrin, luteolin, atractylenolide I, atractylenolide II, atractylenolide III, chlorogenic acid, neochlorogenic acid, cryptchlorogenic acid and naringenin was developed by ultra-high performance liquid chromatography-triple quadrupole mass spectrometry (UPLC-QqQ-MS/MS). The quality of 14 batches of AFI and AMR decoction pieces from different sources was evaluated by chemometrics methods such as principal component analysis. The binding energies of the 18 kinds of main active components in AFI-AMR couplet medicines with 5-hydroxytryptamine 4 receptor (5-HT4R) and aquaporin 4 receptor (AQP4R) were investigated by molecular docking technology to evaluate their effects on intestinal peristalsis and water metabolism. Then, the transfer rate of 18 components in Zhizhu Pills (枳术丸), Zhizhu Powder (枳术散), Zhizhu Decoction (枳术汤) and AMR processed with AFI was analyzed. On this basis, the compatibility principles of AFI-AMR couplet medicines was comprehensively explored. Results The method for simultaneous determination of 18 components established in this study was feasible. The quality of AFI and AMR decoction pieces from different habitats and sources is quite different. PCA showed that the cumulative variance contribution rates of three principal components of AFI and two principal components of AMR were 85.37% and 66.51% respectively. The comprehensive evaluation showed that the quality of Z10 AFI decoction pieces and S4 AMR decoction pieces was better. Furthermore, the docking ability of narirutin, hesperidin and luteolin with 5-HT4R was strong (binding energy ≤ −41.840 kJ/mol). The docking ability of hesperidin, narirutin and naringin with AQP4R was strong (binding energy ≤ −35.564 kJ/mol). The transfer rate of 18 active components in Zhizhu Pills, Zhizhu Powder, Zhizhu Decoction and AMR processed with AFI was 5.80%—159.24%, 39.02%—137.61%, 7.10%—463.07% and 4.18%—429.07%, respectively. Conclusion Based on the concept of quality transfer, this study explored the compatibility law of the “AFI-AMR” couplet medicines. The relevant data provides a theoretical basis for the rational application of its clinical prescriptions and preparations.

R283.6

国家自然科学基金青年基金项目（81803726）；中药炮制技术传承创新项目“特色炮制技术规律挖掘——药汁制”（GZY-KJS-2022-049）；辽宁省教育厅面上项目（LJKMZ20222205）；辽宁省教育厅面上项目（LJKMZ20221308）；辽宁中医药大学校级课题重点项目（2021LZY054）