Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis
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–Ch...
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| Format: | Article |
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MDPI AG
2021-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/23/7293 |
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| author | Xu Wang Dai-Yan Zhang Shi-Jun Yin Hui Jiang Min Lu Feng-Qing Yang Yuan-Jia Hu |
| author_facet | Xu Wang Dai-Yan Zhang Shi-Jun Yin Hui Jiang Min Lu Feng-Qing Yang Yuan-Jia Hu |
| author_sort | Xu Wang |
| collection | DOAJ |
| description | 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; <i>Z</i>-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<sub>50</sub> of 185.08 µM. Tanshinone I and tanshinone IIA are potential FXa inhibitors with IC<sub>50</sub> 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<sup>−1</sup>; 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. |
| first_indexed | 2024-03-10T04:47:43Z |
| format | Article |
| id | doaj.art-c5bdef9bdb034306bd4a651104a036e5 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T04:47:43Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-c5bdef9bdb034306bd4a651104a036e52023-11-23T02:50:21ZengMDPI AGMolecules1420-30492021-12-012623729310.3390/molecules26237293Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship AnalysisXu Wang0Dai-Yan Zhang1Shi-Jun Yin2Hui Jiang3Min Lu4Feng-Qing Yang5Yuan-Jia Hu6School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaState Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macao SAR 999078, ChinaSchool of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaSchool of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaSchool of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaSchool of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaState Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macao SAR 999078, ChinaIn 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; <i>Z</i>-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<sub>50</sub> of 185.08 µM. Tanshinone I and tanshinone IIA are potential FXa inhibitors with IC<sub>50</sub> 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<sup>−1</sup>; 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.https://www.mdpi.com/1420-3049/26/23/7293Danshen–Chuanxiong herbal pairthrombin inhibitorsfactor Xa inhibitorsspectrum–effect relationship analysis |
| spellingShingle | Xu Wang Dai-Yan Zhang Shi-Jun Yin Hui Jiang Min Lu Feng-Qing Yang Yuan-Jia Hu Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis Molecules Danshen–Chuanxiong herbal pair thrombin inhibitors factor Xa inhibitors spectrum–effect relationship analysis |
| title | Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis |
| title_full | Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis |
| title_fullStr | Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis |
| title_full_unstemmed | Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis |
| title_short | Screening of Potential Thrombin and Factor Xa Inhibitors from the Danshen–Chuanxiong Herbal Pair through a Spectrum–Effect Relationship Analysis |
| title_sort | screening of potential thrombin and factor xa inhibitors from the danshen chuanxiong herbal pair through a spectrum effect relationship analysis |
| topic | Danshen–Chuanxiong herbal pair thrombin inhibitors factor Xa inhibitors spectrum–effect relationship analysis |
| url | https://www.mdpi.com/1420-3049/26/23/7293 |
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