Spectrum-Effect Relationship Analysis of Bioactive Compounds in Zanthoxylum nitidum (Roxb.) DC. by Ultra-High Performance Liquid Chromatography Mass Spectrometry Coupled With Comprehensive Filtering Approaches

Abstract

Zanthoxylum nitidum (Roxb.) DC. (ZN), with strong effects of anti-inflammation and antioxidant activities is treated as a core herb in traditional Chinese medicine (TCM) preparation for treating stomachache, toothache, and rheumatoid arthritis. However, the active ingredients of ZN are not fully clarified due to its chemical complexity. In the present study, a double spectrum–effect analysis strategy was developed and applied to explore the bioactive components in herbs, and ZN was used as an example. Here, the chemical components in ZN were rapidly and comprehensively profiled based on the mass defect filtering-based structure classification (MDFSC) and diagnostic fragment-ion-based extension approaches. Furthermore, the fingerprints of 20 batches of ZN samples were analyzed by high-performance liquid chromatography, and the anti-inflammatory and antioxidant activities of the 20 batches of ZN samples were studied. Finally, the partial least squares regression (PLSR), gray relational analysis models, and Spearman’s rank correlation coefficient (SRCC) were applied to discover the bioactive compounds in ZN. As a result, a total of 48 compounds were identified or tentatively characterized in ZN, including 35 alkaloids, seven coumarins, three phenolic acids, two flavonoids, and one lignan. The results achieved by three prediction models indicated that peaks 4, 12, and 17 were the potential anti-inflammatory compounds in ZN, whereas peaks 3, 5, 7, 12, and 13 were involved in the antioxidant activity. Among them, peaks 4, 5, 7, and 12 were identified as nitidine, chelerythrine, hesperidin, and oxynitidine by comparison with the standards and other references. The data in the current study achieved by double spectrum–effect analysis strategy had great importance to improve the quality standardization of ZN, and the method might be an efficiency tool for the discovery of active components in a complex system, such as TCMs.

Integration of High-Resolution LC-Q-TOF Mass Spectrometry and Multidimensional Chemical−Biological Analysis to Detect Nanomolar-Level Acetylcholinesterase Inhibitors from Different Parts of Zanthoxylum nitidum

“…When the CH 2 O group (30 Da) was lost to form a ring, the compound belonged to benzoquinoline-type alkaloids. 8 When RDA fragmentation occurred, the compound belonged to protoquinoline-type alkaloids. 42 The characteristics of berberine-type alkaloids and furanquinoline-type alkaloids were the loss of CH 3 (15 Da) and C 2 H 6 (30 Da), respectively.…”

“…7 Rao et al found that the ZN extract could exert an anti-inflammatory effect by inhibiting the production of NO in Raw264.7 cells. 8 Due to its obvious anti-inflammatory effect, it is also used as an additive in toothpaste. 9 However, the plant resources of ZN are mainly dependent on the wild resources.…”

Research on the quality markers of antioxidant activity of Kai-Xin-San based on the spectrum–effect relationship

“…Because of the extensive sources and complex metabolites, it is difficult to determine the pharmacodynamic material basis of TCM ( Liang et al, 2022 ). Comfortingly, the spectrum–effect relationship has become an important tool for exploring the relationship between the pharmacological effects and the material basis of TCM ( Rao et al, 2022 ). It organically connects the fingerprint (active metabolites) and pharmacological data on TCM, and systematically reveals the relationship between them through a reasonable spectrum–effect model and analytical method ( Wang et al, 2019c ).…”

Screening of Key Components for Melanogenesis Inhibition of Polygonum cuspidatum Extract Based on the Spectrum–Effect Relationship and Molecular Docking

“…The spectrum-effect relationship of TCM adopts the combination of the “spectrum” of the chemical composition of TCM and the “effect” of the clinical action of TCM. Among them, the “spectrum” is mostly a fingerprint or feature atlas with holistic and fuzzy features; the “effect” is mostly an indicator that can represent the efficacy of TCM, which should have classical, parsimonious and sensitive features [ 18 , 19 ]. A simple chemical fingerprint cannot effectively assess the relationship between components and TCM efficacy, even though fingerprinting is a widely acknowledged quality evaluation approach of TCM in China.…”