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Screening of potential thrombin and factor xa inhibitors from the danshen–chuanxiong herbal pair through a spectrum–effect relationship analysis
Wang, Xu1; Zhang, Dai Yan2; Yin, Shi Jun1; Jiang, Hui1; Lu, Min1; Yang, Feng Qing1; Hu, Yuan Jia2
2021-12-01
Source PublicationMolecules
ISSN1420-3049
Volume26Issue:23
Abstract

In this study; a spectrum–effect relationship analysis combined with a high-performance liquid chromatography–mass spectrometry (LC–MS) analysis was established to screen and identify active components that can inhibit thrombin and factor Xa (THR and FXa) in Salviae Miltiorrhizae Radix et Rhizoma–Chuanxiong Rhizoma (Danshen–Chuanxiong) herbal pair. Ten potential active compounds were predicted through a canonical correlation analysis (CCA), and eight of them were tentatively identified through an LC–MS analysis. Furthermore; the enzyme inhibitory activity of six available compounds; chlorogenic acid; Z-ligustilide; caffeic acid; ferulic acid; tanshinone I and tanshinone IIA; were tested to verify the feasibility of the method. Among them; chlorogenic acid was validated to possess a good THR inhibitory activity with IC of 185.08 µM. Tanshinone I and tanshinone IIA are potential FXa inhibitors with IC of 112.59 µM and 138.19 µM; respectively. Meanwhile; molecular docking results show that tanshinone I and tanshinone IIA; which both have binding energies of less than −7.0 kcal·mol; can interact with FXa by forming H-bonds with residues of SER214; GLY219 and GLN192. In short; the THR and FXa inhibitors in the Danshen– Chuanxiong herbal pair have been successfully characterized through a spectrum–effect relationship analysis and an LC–MS analysis.

KeywordDanshen–chuanxiong Herbal Pair Factor Xa Inhibitors Spectrum– Effect Relationship Analysis Thrombin Inhibitors
DOI10.3390/molecules26237293
URLView the original
Language英語English
Scopus ID2-s2.0-85120826039
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 401331, China
2.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, 999078, Macao
Recommended Citation
GB/T 7714
Wang, Xu,Zhang, Dai Yan,Yin, Shi Jun,et al. Screening of potential thrombin and factor xa inhibitors from the danshen–chuanxiong herbal pair through a spectrum–effect relationship analysis[J]. Molecules,2021,26(23).
APA Wang, Xu,Zhang, Dai Yan,Yin, Shi Jun,Jiang, Hui,Lu, Min,Yang, Feng Qing,&Hu, Yuan Jia.(2021).Screening of potential thrombin and factor xa inhibitors from the danshen–chuanxiong herbal pair through a spectrum–effect relationship analysis.Molecules,26(23).
MLA Wang, Xu,et al."Screening of potential thrombin and factor xa inhibitors from the danshen–chuanxiong herbal pair through a spectrum–effect relationship analysis".Molecules 26.23(2021).
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