Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing
Raw Ephedrae herba (REH) and honey-processed Ephedrae herba (HEH) were the different decoction pieces of Ephedrae herba (EH). Honey-processing that changes REH into HEH has been shown to relieve cough and asthma to a synergistic extent. However, the chemical markers and the synergistic mechanism of...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/13/4057 |
| _version_ | 1797442667249926144 |
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| author | Hengyang Li Long Guo Xiaoying Ding Qi An Lei Wang Shenghui Hao Wenjie Li Tao Wang Zetong Gao Yuguang Zheng Dan Zhang |
| author_facet | Hengyang Li Long Guo Xiaoying Ding Qi An Lei Wang Shenghui Hao Wenjie Li Tao Wang Zetong Gao Yuguang Zheng Dan Zhang |
| author_sort | Hengyang Li |
| collection | DOAJ |
| description | Raw Ephedrae herba (REH) and honey-processed Ephedrae herba (HEH) were the different decoction pieces of Ephedrae herba (EH). Honey-processing that changes REH into HEH has been shown to relieve cough and asthma to a synergistic extent. However, the chemical markers and the synergistic mechanism of HEH need to be further studied. In this study, the ultra-high performance liquid chromatography coupled with hybrid quadrupole time of flight mass spectrometry (UPLC-Q-TOF-MS) and molecular networking (MN) were used to investigate the chemical composition of REH and HEH, which led to the identification of 92 compounds. A total of 38 differential chemical markers for REH and HEH were identified using principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). Network pharmacology suggests that the synergistic effect of HEH in relieving cough and asthma may be due to 31 differential chemical markers acting through 111 biological targets. Among them, four compounds and two targets probably played an important role based on the results of molecular docking. This study enriched our knowledge about the chemical composition of REH and HEH, as well as the synergistic mechanism of HEH. |
| first_indexed | 2024-03-09T12:45:17Z |
| format | Article |
| id | doaj.art-d76c9409a6124d64b91f699a1c742539 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T12:45:17Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-d76c9409a6124d64b91f699a1c7425392023-11-30T22:13:36ZengMDPI AGMolecules1420-30492022-06-012713405710.3390/molecules27134057Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-ProcessingHengyang Li0Long Guo1Xiaoying Ding2Qi An3Lei Wang4Shenghui Hao5Wenjie Li6Tao Wang7Zetong Gao8Yuguang Zheng9Dan Zhang10Traditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaTraditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, ChinaRaw Ephedrae herba (REH) and honey-processed Ephedrae herba (HEH) were the different decoction pieces of Ephedrae herba (EH). Honey-processing that changes REH into HEH has been shown to relieve cough and asthma to a synergistic extent. However, the chemical markers and the synergistic mechanism of HEH need to be further studied. In this study, the ultra-high performance liquid chromatography coupled with hybrid quadrupole time of flight mass spectrometry (UPLC-Q-TOF-MS) and molecular networking (MN) were used to investigate the chemical composition of REH and HEH, which led to the identification of 92 compounds. A total of 38 differential chemical markers for REH and HEH were identified using principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). Network pharmacology suggests that the synergistic effect of HEH in relieving cough and asthma may be due to 31 differential chemical markers acting through 111 biological targets. Among them, four compounds and two targets probably played an important role based on the results of molecular docking. This study enriched our knowledge about the chemical composition of REH and HEH, as well as the synergistic mechanism of HEH.https://www.mdpi.com/1420-3049/27/13/4057raw Ephedrae herbahoney-processed Ephedrae herbaUPLC-Q-TOF-MSmolecular networkingnetwork pharmacologymolecular docking |
| spellingShingle | Hengyang Li Long Guo Xiaoying Ding Qi An Lei Wang Shenghui Hao Wenjie Li Tao Wang Zetong Gao Yuguang Zheng Dan Zhang Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing Molecules raw Ephedrae herba honey-processed Ephedrae herba UPLC-Q-TOF-MS molecular networking network pharmacology molecular docking |
| title | Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing |
| title_full | Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing |
| title_fullStr | Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing |
| title_full_unstemmed | Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing |
| title_short | Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing |
| title_sort | molecular networking network pharmacology and molecular docking approaches employed to investigate the changes in ephedrae herba before and after honey processing |
| topic | raw Ephedrae herba honey-processed Ephedrae herba UPLC-Q-TOF-MS molecular networking network pharmacology molecular docking |
| url | https://www.mdpi.com/1420-3049/27/13/4057 |
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