Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses
In this study, a 100 g sample of <i>Saxifraga atrata</i> was processed to separate 1.3 g of 11-O-(4′-O-methylgalloyl)-bergenin (Fr1) after 1 cycle of MCI GEL<sup>®</sup> CHP20P medium pressure liquid chromatography using methanol/water. Subsequently, COX-2 affinity ultrafiltr...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-06-01
|
| Series: | Nutrients |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2072-6643/14/12/2405 |
| _version_ | 1797483690386784256 |
|---|---|
| author | Gang Li Yan Fang Yonggui Ma Yangzom Dawa Qilan Wang Jing Gan Jun Dang |
| author_facet | Gang Li Yan Fang Yonggui Ma Yangzom Dawa Qilan Wang Jing Gan Jun Dang |
| author_sort | Gang Li |
| collection | DOAJ |
| description | In this study, a 100 g sample of <i>Saxifraga atrata</i> was processed to separate 1.3 g of 11-O-(4′-O-methylgalloyl)-bergenin (Fr1) after 1 cycle of MCI GEL<sup>®</sup> CHP20P medium pressure liquid chromatography using methanol/water. Subsequently, COX-2 affinity ultrafiltration coupled with reversed-phase liquid chromatography was successfully used to screen for potential COX-2 ligands in this target fraction (Fr1). After 20 reversed-phase liquid chromatography runs, 74.1 mg of >99% pure 11-O-(4′-O-methylgalloyl)-bergenin (Fr11) was obtained. In addition, the anti-inflammatory activity of 11-O-(4′-O-methylgalloyl)-bergenin was further validated through molecular docking analyses which suggested it was capable of binding strongly to ALOX15, iNOS, ERBB2, SELE, and NF-κB. As such, the AA metabolism, MAPK, and NF-κB signaling pathways were hypothesized to be the main pathways through which 11-O-(4′-O-methylgalloyl)-bergenin regulates inflammatory responses, potentially functioning by reducing pro-inflammatory cytokine production, blocking pro-inflammatory factor binding to cognate receptors and inhibiting the expression of key proteins. In summary, affinity ultrafiltration-HPLC coupling technology can rapidly screen for multi-target bioactive components and when combined with molecular docking analyses, this approach can further elucidate the pharmacological mechanisms of action for these compounds, providing valuable information to guide the further development of new multi-target drugs derived from natural products. |
| first_indexed | 2024-03-09T22:50:39Z |
| format | Article |
| id | doaj.art-bddbde61061b4ca3b2796750ef97d4c8 |
| institution | Directory Open Access Journal |
| issn | 2072-6643 |
| language | English |
| last_indexed | 2024-03-09T22:50:39Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nutrients |
| spelling | doaj.art-bddbde61061b4ca3b2796750ef97d4c82023-11-23T18:20:33ZengMDPI AGNutrients2072-66432022-06-011412240510.3390/nu14122405Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking AnalysesGang Li0Yan Fang1Yonggui Ma2Yangzom Dawa3Qilan Wang4Jing Gan5Jun Dang6Center for Mitochondria and Healthy Aging, College of Life Sciences, Yantai University, Yantai 264005, ChinaCenter for Mitochondria and Healthy Aging, College of Life Sciences, Yantai University, Yantai 264005, ChinaKey Laboratory of Medicinal Animal and Plant Resources of Qinghai-Tibetan Plateau in Qinghai Province, College of Life Science, Qinghai Normal University, Xining 810001, ChinaKey Laboratory of Medicinal Animal and Plant Resources of Qinghai-Tibetan Plateau in Qinghai Province, College of Life Science, Qinghai Normal University, Xining 810001, ChinaQinghai Provincial Key Laboratory of Tibetan Medicine Research, Key Laboratory of Tibetan Medicine Research, Chinese Academy of Sciences, Northwest Institute of Plateau Biology, Xining 810001, ChinaCenter for Mitochondria and Healthy Aging, College of Life Sciences, Yantai University, Yantai 264005, ChinaQinghai Provincial Key Laboratory of Tibetan Medicine Research, Key Laboratory of Tibetan Medicine Research, Chinese Academy of Sciences, Northwest Institute of Plateau Biology, Xining 810001, ChinaIn this study, a 100 g sample of <i>Saxifraga atrata</i> was processed to separate 1.3 g of 11-O-(4′-O-methylgalloyl)-bergenin (Fr1) after 1 cycle of MCI GEL<sup>®</sup> CHP20P medium pressure liquid chromatography using methanol/water. Subsequently, COX-2 affinity ultrafiltration coupled with reversed-phase liquid chromatography was successfully used to screen for potential COX-2 ligands in this target fraction (Fr1). After 20 reversed-phase liquid chromatography runs, 74.1 mg of >99% pure 11-O-(4′-O-methylgalloyl)-bergenin (Fr11) was obtained. In addition, the anti-inflammatory activity of 11-O-(4′-O-methylgalloyl)-bergenin was further validated through molecular docking analyses which suggested it was capable of binding strongly to ALOX15, iNOS, ERBB2, SELE, and NF-κB. As such, the AA metabolism, MAPK, and NF-κB signaling pathways were hypothesized to be the main pathways through which 11-O-(4′-O-methylgalloyl)-bergenin regulates inflammatory responses, potentially functioning by reducing pro-inflammatory cytokine production, blocking pro-inflammatory factor binding to cognate receptors and inhibiting the expression of key proteins. In summary, affinity ultrafiltration-HPLC coupling technology can rapidly screen for multi-target bioactive components and when combined with molecular docking analyses, this approach can further elucidate the pharmacological mechanisms of action for these compounds, providing valuable information to guide the further development of new multi-target drugs derived from natural products.https://www.mdpi.com/2072-6643/14/12/2405affinity ultrafiltrationmolecular dockingpreparative isolation<i>Saxifraga atrata</i>11-O-(4′-O-methylgalloyl)-bergenin |
| spellingShingle | Gang Li Yan Fang Yonggui Ma Yangzom Dawa Qilan Wang Jing Gan Jun Dang Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses Nutrients affinity ultrafiltration molecular docking preparative isolation <i>Saxifraga atrata</i> 11-O-(4′-O-methylgalloyl)-bergenin |
| title | Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses |
| title_full | Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses |
| title_fullStr | Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses |
| title_full_unstemmed | Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses |
| title_short | Screening and Isolation of Potential Anti-Inflammatory Compounds from <i>Saxifraga atrata</i> via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses |
| title_sort | screening and isolation of potential anti inflammatory compounds from i saxifraga atrata i via affinity ultrafiltration hplc and multi target molecular docking analyses |
| topic | affinity ultrafiltration molecular docking preparative isolation <i>Saxifraga atrata</i> 11-O-(4′-O-methylgalloyl)-bergenin |
| url | https://www.mdpi.com/2072-6643/14/12/2405 |
| work_keys_str_mv | AT gangli screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT yanfang screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT yongguima screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT yangzomdawa screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT qilanwang screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT jinggan screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses AT jundang screeningandisolationofpotentialantiinflammatorycompoundsfromisaxifragaatrataiviaaffinityultrafiltrationhplcandmultitargetmoleculardockinganalyses |