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An integrated NP-CMC-HPLC strategy for screening bioactive candidates with antidepressant potential and quality
Menglei Song1, Hairui Liu1, Wanjiao Wang1
1College of Pharmaceutical Engineering of Traditional Chinese Medicine, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, China; Tianjin Key Laboratory of Intelligent and Green Pharmaceuticals for Traditional Chinese Medicine, Tianjin 301617, China.
Abstract:
Depression is a complex disorder involving multiple pathological processes, and the identification of bioactive candidates from traditional Chinese medicine (TCM) remains challenging. This study established an integrated network pharmacology (NP)-cell membrane chromatography (CMC)-high-performance liquid chromatography (HPLC) strategy (NP-CMC-HPLC) for activity-guided screening of potential bioactive compounds and activity-associated quality characterization of the dried tuberous root of Curcuma wenyujin Y. H. Chen & C. Ling (WYJ). The chemical profile of WYJ was comprehensively characterized using ultra-performance liquid chromatography coupled with quadrupole Orbitrap mass spectrometry (UPLC-Q-Orbitrap-MS), combined with headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). A total of 184 compounds were identified, and potential bioactive compounds were prioritized through network pharmacology analysis. Multi-target cell membrane chromatography (CMC) systems based on 5-hydroxytryptamine 1 A receptor (5-HT1A), 5-hydroxytryptamine 2 A receptor (5-HT2A), dopamine D1 receptor (DRD1), dopamine D2 receptor (DRD2), and monoamine oxidase A (MAO-A) were subsequently established, enabling the identification of six compounds exhibiting target-associated retention behavior. Molecular docking and a corticosterone-induced PC12 cell injury model provided complementary computational and cellular evidence supporting compound selection. Finally, a parallel reaction monitoring (PRM)-based method was developed for the quantitative analysis of four non-volatile CMC-prioritized compounds. The proposed strategy integrates chemical profiling, target affinity screening, cellular evaluation, and quantitative analysis to facilitate the discovery of bioactive candidates and activity-associated quality characterization of complex herbal medicines.