Screening and identification of potential tyrosinase inhibitors from Semen Oroxyli extract by ultrafiltration LC-MS and in silico molecular docking
There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitor...
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Published in | Journal of chromatographic science Vol. 57; no. 9; pp. 838 - 846 |
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Format | Journal Article |
Language | English |
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Abstract | There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitors from Semen Oroxyli extract. The samples were first incubated with the tyrosinase to select the optimal binding conditions including tyrosinase concentration, incubation time and the molecular weight of ultrafiltration membrane. By comparison of the chromatographic profiles of the extracts after ultrafiltration with activated and inactivated tyrosinase, the potential inhibitors were obtained and then identified by LC-MS. The relative binding affinities of the potential inhibitors were also calculated based on the decrease of peak areas of those. As a result, seven compounds were fished out as tyrosinase inhibitors by this assay. Among them, oroxin A and baicalein showed higher tyrosinase inhibitory than resveratrol as positive drug, and their binding mode with enzyme was further verified via the molecular docking analysis. The test results showed that the proposed method was a simple, rapid, effective, and reliable method for the discovery of natural bioactive compounds, and it can be extended to screen other bioactive compounds from traditional Chinese medicines. |
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AbstractList | Abstract
There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitors from Semen Oroxyli extract. The samples were first incubated with the tyrosinase to select the optimal binding conditions including tyrosinase concentration, incubation time and the molecular weight of ultrafiltration membrane. By comparison of the chromatographic profiles of the extracts after ultrafiltration with activated and inactivated tyrosinase, the potential inhibitors were obtained and then identified by LC-MS. The relative binding affinities of the potential inhibitors were also calculated based on the decrease of peak areas of those. As a result, seven compounds were fished out as tyrosinase inhibitors by this assay. Among them, oroxin A and baicalein showed higher tyrosinase inhibitory than resveratrol as positive drug, and their binding mode with enzyme was further verified via the molecular docking analysis. The test results showed that the proposed method was a simple, rapid, effective, and reliable method for the discovery of natural bioactive compounds, and it can be extended to screen other bioactive compounds from traditional Chinese medicines. There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitors from Semen Oroxyli extract. The samples were first incubated with the tyrosinase to select the optimal binding conditions including tyrosinase concentration, incubation time and the molecular weight of ultrafiltration membrane. By comparison of the chromatographic profiles of the extracts after ultrafiltration with activated and inactivated tyrosinase, the potential inhibitors were obtained and then identified by LC-MS. The relative binding affinities of the potential inhibitors were also calculated based on the decrease of peak areas of those. As a result, seven compounds were fished out as tyrosinase inhibitors by this assay. Among them, oroxin A and baicalein showed higher tyrosinase inhibitory than resveratrol as positive drug, and their binding mode with enzyme was further verified via the molecular docking analysis. The test results showed that the proposed method was a simple, rapid, effective, and reliable method for the discovery of natural bioactive compounds, and it can be extended to screen other bioactive compounds from traditional Chinese medicines. |
Author | Yin, Jin-Tuo Li, De-Qiang Zhang, Xue-Qin Kong, De-Zhi Yin, Xing-Shuo |
Author_xml | – sequence: 1 givenname: Xing-Shuo surname: Yin fullname: Yin, Xing-Shuo organization: Department of Pharmacy, the Second Hospital of Hebei Medical University, Shijiazhuang 050000, Hebei province, PR China – sequence: 2 givenname: Xue-Qin surname: Zhang fullname: Zhang, Xue-Qin organization: Department of Pharmacy, the Second Hospital of Hebei Medical University, Shijiazhuang 050000, Hebei province, PR China – sequence: 3 givenname: Jin-Tuo surname: Yin fullname: Yin, Jin-Tuo organization: Department of Pharmaceutical Analysis, School of Pharmacy, Hebei Medical University, Shijiazhuang, 050000, Hebei province, PR China – sequence: 4 givenname: De-Zhi surname: Kong fullname: Kong, De-Zhi organization: School of Chinese Integrative Medicine, Hebei Medical University, Shijiazhuang 050000, Hebei province, PR China – sequence: 5 givenname: De-Qiang surname: Li fullname: Li, De-Qiang organization: Department of Pharmacy, the Second Hospital of Hebei Medical University, Shijiazhuang 050000, Hebei province, PR China |
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Snippet | There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the... Abstract There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well... |
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SubjectTerms | Bignoniaceae Chromatography, High Pressure Liquid - methods Drug Discovery - methods Enzyme Inhibitors - analysis Enzyme Inhibitors - chemistry Enzyme Inhibitors - metabolism Flavones - analysis Flavones - chemistry Flavones - metabolism Glucosides - analysis Glucosides - chemistry Glucosides - metabolism Mass Spectrometry - methods Molecular Docking Simulation - methods Monophenol Monooxygenase - antagonists & inhibitors Monophenol Monooxygenase - chemistry Monophenol Monooxygenase - metabolism Plant Extracts - analysis Plant Extracts - chemistry Plant Extracts - metabolism Ultrafiltration - methods |
Title | Screening and identification of potential tyrosinase inhibitors from Semen Oroxyli extract by ultrafiltration LC-MS and in silico molecular docking |
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