Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology
Objective: To screen the anti-inflammatory active constituents in Lepyrodiclis holosteoides based on high performance liquid chromatography-mass spectrometry (HPLC-MS) and molecular docking technology. Methods: In order to explore the anti-inflammatory active fraction of Lepyrodiclis holosteoides, i...
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| Format: | Article |
| Language: | zho |
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The editorial department of Science and Technology of Food Industry
2022-09-01
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| Series: | Shipin gongye ke-ji |
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| Online Access: | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021120197 |
| _version_ | 1811224592527654912 |
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| author | Mengya WU Nanxi ZHANG Kaiyue ZHANG Jingwei LÜ Meng LAN Hui ZHANG Jiaming SUN |
| author_facet | Mengya WU Nanxi ZHANG Kaiyue ZHANG Jingwei LÜ Meng LAN Hui ZHANG Jiaming SUN |
| author_sort | Mengya WU |
| collection | DOAJ |
| description | Objective: To screen the anti-inflammatory active constituents in Lepyrodiclis holosteoides based on high performance liquid chromatography-mass spectrometry (HPLC-MS) and molecular docking technology. Methods: In order to explore the anti-inflammatory active fraction of Lepyrodiclis holosteoides, inhibitory effects of different polar fractions on nitric oxide (NO), tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6) production in lipopolysaccharide (LPS) stimulated RAW 264.7 were studied. The chemical components of active site were analyzed by HPLC-MS. Five important inflammatory protein receptors such as TNF-α, IL-6, interleukin-1β (IL-1β), prostaglandin E2 (PGE2) and nuclear transcription factor-κB (NF-κB) were selected, and the active ingredients were molecularly docked through Auto Dock Vina software. Results: Experiments in vitro showed that the ethyl acetate fraction could inhibit the production of NO, TNF-α and IL-6 in LPS induced RAW 264.7 cells. Compared with the model control group, inhibitory rates of NO, TNF-α and IL-6 were significantly lower at the highest concentration of 75 μg/mL (P<0.01), which were 63.53%, 34.23% and 34.58% respectively. Eleven chemical components were identified by HPLC-MS, including 8 flavonoids (rutin, vitexin, kaempferol, rhamnazin, quercetin, apigenin, apigenin-6-C-glucose-8-C-xyloside, quercetin) and 3 coumarins (umbelliferone, 7-methoxy coumarin, 5,7-dihydroxy coumarin). Molecular docking results showed that 5 core inflammatory targets had the strongest binding affinity to quercetin, kaempferol, rutin, quercetin and vitexin, with a binding energy of −8.5, −7.8, −8.0, −7.2 and −10.0 kcal/mol respectively, which were superior to standard drug dexamethasone. The results indicated that the ingredients could site bind to 5 target proteins. Conclusion: The ethyl acetate fraction of Lepyrodiclis holosteoides had anti-inflammatory activity. This study clarified the potential material basis of Lepyrodiclis holosteoides quickly and conveniently by using HPLC-MS combined with molecular docking technology. |
| first_indexed | 2024-04-12T08:51:39Z |
| format | Article |
| id | doaj.art-63cac2c405124d18ab08b425c62d827b |
| institution | Directory Open Access Journal |
| issn | 1002-0306 |
| language | zho |
| last_indexed | 2024-04-12T08:51:39Z |
| publishDate | 2022-09-01 |
| publisher | The editorial department of Science and Technology of Food Industry |
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| series | Shipin gongye ke-ji |
| spelling | doaj.art-63cac2c405124d18ab08b425c62d827b2022-12-22T03:39:33ZzhoThe editorial department of Science and Technology of Food IndustryShipin gongye ke-ji1002-03062022-09-014317192510.13386/j.issn1002-0306.20211201972021120197-17Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking TechnologyMengya WU0Nanxi ZHANG1Kaiyue ZHANG2Jingwei LÜ3Meng LAN4Hui ZHANG5Jiaming SUN6Jilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Research Institute, Changchun University of Traditional Chinese Medicine, Changchun 130117, ChinaObjective: To screen the anti-inflammatory active constituents in Lepyrodiclis holosteoides based on high performance liquid chromatography-mass spectrometry (HPLC-MS) and molecular docking technology. Methods: In order to explore the anti-inflammatory active fraction of Lepyrodiclis holosteoides, inhibitory effects of different polar fractions on nitric oxide (NO), tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6) production in lipopolysaccharide (LPS) stimulated RAW 264.7 were studied. The chemical components of active site were analyzed by HPLC-MS. Five important inflammatory protein receptors such as TNF-α, IL-6, interleukin-1β (IL-1β), prostaglandin E2 (PGE2) and nuclear transcription factor-κB (NF-κB) were selected, and the active ingredients were molecularly docked through Auto Dock Vina software. Results: Experiments in vitro showed that the ethyl acetate fraction could inhibit the production of NO, TNF-α and IL-6 in LPS induced RAW 264.7 cells. Compared with the model control group, inhibitory rates of NO, TNF-α and IL-6 were significantly lower at the highest concentration of 75 μg/mL (P<0.01), which were 63.53%, 34.23% and 34.58% respectively. Eleven chemical components were identified by HPLC-MS, including 8 flavonoids (rutin, vitexin, kaempferol, rhamnazin, quercetin, apigenin, apigenin-6-C-glucose-8-C-xyloside, quercetin) and 3 coumarins (umbelliferone, 7-methoxy coumarin, 5,7-dihydroxy coumarin). Molecular docking results showed that 5 core inflammatory targets had the strongest binding affinity to quercetin, kaempferol, rutin, quercetin and vitexin, with a binding energy of −8.5, −7.8, −8.0, −7.2 and −10.0 kcal/mol respectively, which were superior to standard drug dexamethasone. The results indicated that the ingredients could site bind to 5 target proteins. Conclusion: The ethyl acetate fraction of Lepyrodiclis holosteoides had anti-inflammatory activity. This study clarified the potential material basis of Lepyrodiclis holosteoides quickly and conveniently by using HPLC-MS combined with molecular docking technology.http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021120197lepyrodiclis holosteoideshigh performance liquid chromatography-mass spectrometry (hplc-ms)molecular docking technologyanti-inflammatory activityflavonoids |
| spellingShingle | Mengya WU Nanxi ZHANG Kaiyue ZHANG Jingwei LÜ Meng LAN Hui ZHANG Jiaming SUN Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology Shipin gongye ke-ji lepyrodiclis holosteoides high performance liquid chromatography-mass spectrometry (hplc-ms) molecular docking technology anti-inflammatory activity flavonoids |
| title | Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology |
| title_full | Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology |
| title_fullStr | Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology |
| title_full_unstemmed | Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology |
| title_short | Screening of Anti-inflammatory Active Components of Lepyrodiclis holosteoides Based on LC-MS and Molecular Docking Technology |
| title_sort | screening of anti inflammatory active components of lepyrodiclis holosteoides based on lc ms and molecular docking technology |
| topic | lepyrodiclis holosteoides high performance liquid chromatography-mass spectrometry (hplc-ms) molecular docking technology anti-inflammatory activity flavonoids |
| url | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021120197 |
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