Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking
Tea polyphenols possess anti-obesity properties and reduce TMAO levels. However, the variability of tea polyphenols under different processing methods and their preventive efficacy requires further exploration. This study systematically evaluated the antioxidant, hypoglycemic, and hypolipotropic enz...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Food Chemistry: X |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590157523004960 |
| _version_ | 1797244933096079360 |
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| author | Zhuo Wang Bin Chen Xinyi Zhao Shanshan Li Zhengfeng Fang Yuntao Liu Zhen Zeng Cheng Li Hong Chen |
| author_facet | Zhuo Wang Bin Chen Xinyi Zhao Shanshan Li Zhengfeng Fang Yuntao Liu Zhen Zeng Cheng Li Hong Chen |
| author_sort | Zhuo Wang |
| collection | DOAJ |
| description | Tea polyphenols possess anti-obesity properties and reduce TMAO levels. However, the variability of tea polyphenols under different processing methods and their preventive efficacy requires further exploration. This study systematically evaluated the antioxidant, hypoglycemic, and hypolipotropic enzyme capacities of GT, YT and DT through UPLC-ESI-MS/MS analysis of catechin profiles. OPLS, correlation analysis, and molecular docking were employed to investigate the compounds and inhibitory mechanisms targeting hypoglycemic, hypolipidemic, and TMAO-producing enzymes. GT exhibited significantly lower IC50 values for biological activity and higher catechins contents compared to YT and DT (p < 0.05). Strong positive correlations were observed between EGCG, CG, and ECG and biological activities (r ≥ 7.4, p < 0.001). Molecular docking results highlighted the establishment of stable hydrogen bonds and hydrophobic interactions between EGCG, CG, ECG, and the receptor. These findings contribute novel insights into the mechanisms by which tea polyphenols prevent obesity and inhibit TMAO production. |
| first_indexed | 2024-03-08T22:31:35Z |
| format | Article |
| id | doaj.art-aaf8787b5d374de1a735ec2f736d6648 |
| institution | Directory Open Access Journal |
| issn | 2590-1575 |
| language | English |
| last_indexed | 2024-04-24T19:18:52Z |
| publishDate | 2024-03-01 |
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| series | Food Chemistry: X |
| spelling | doaj.art-aaf8787b5d374de1a735ec2f736d66482024-03-26T04:27:02ZengElsevierFood Chemistry: X2590-15752024-03-0121101053Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular dockingZhuo Wang0Bin Chen1Xinyi Zhao2Shanshan Li3Zhengfeng Fang4Yuntao Liu5Zhen Zeng6Cheng Li7Hong Chen8College of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCollege of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCorresponding authors at: College of Food Science, Sichuan Agricultural University, No.46, Xinkang Road, Yucheng District, Yaan, Sichuan 625014, China.; College of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaCorresponding authors at: College of Food Science, Sichuan Agricultural University, No.46, Xinkang Road, Yucheng District, Yaan, Sichuan 625014, China.; College of Food Science, Sichuan Agricultural University, Yaan, Sichuan 625014, ChinaTea polyphenols possess anti-obesity properties and reduce TMAO levels. However, the variability of tea polyphenols under different processing methods and their preventive efficacy requires further exploration. This study systematically evaluated the antioxidant, hypoglycemic, and hypolipotropic enzyme capacities of GT, YT and DT through UPLC-ESI-MS/MS analysis of catechin profiles. OPLS, correlation analysis, and molecular docking were employed to investigate the compounds and inhibitory mechanisms targeting hypoglycemic, hypolipidemic, and TMAO-producing enzymes. GT exhibited significantly lower IC50 values for biological activity and higher catechins contents compared to YT and DT (p < 0.05). Strong positive correlations were observed between EGCG, CG, and ECG and biological activities (r ≥ 7.4, p < 0.001). Molecular docking results highlighted the establishment of stable hydrogen bonds and hydrophobic interactions between EGCG, CG, ECG, and the receptor. These findings contribute novel insights into the mechanisms by which tea polyphenols prevent obesity and inhibit TMAO production.http://www.sciencedirect.com/science/article/pii/S2590157523004960Tea polyphenolsIn vitro bioactivityTMAOInhibitorMolecular docking |
| spellingShingle | Zhuo Wang Bin Chen Xinyi Zhao Shanshan Li Zhengfeng Fang Yuntao Liu Zhen Zeng Cheng Li Hong Chen Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking Food Chemistry: X Tea polyphenols In vitro bioactivity TMAO Inhibitor Molecular docking |
| title | Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking |
| title_full | Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking |
| title_fullStr | Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking |
| title_full_unstemmed | Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking |
| title_short | Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking |
| title_sort | probing the binding mechanism of tea polyphenols from different processing methods to anti obesity and tmao production related enzymes through in silico molecular docking |
| topic | Tea polyphenols In vitro bioactivity TMAO Inhibitor Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2590157523004960 |
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