| An integrated study of tyrosinase inhibition by rutin: progress using a computational simulation. | |
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MedLine Citation:
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PMID: 22292957 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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Tyrosinase inhibition studies have recently gained the attention of researchers due to their potential application values. We simulated docking (binding energies for AutoDock Vina: -9.1 kcal/mol) and performed a molecular dynamics simulation to verify docking results between tyrosinase and rutin. The docking results suggest that rutin mostly interacts with histidine residues located in the active site. A 10ns molecular dynamics simulation showed that one copper ion at the tyrosinase active site was responsible for the interaction with rutin. Kinetic analyses showed that rutin-mediated inactivation followed a first-order reaction and mono- and biphasic rate constants occurred with rutin. The inhibition was a typical competitive type with K(i) = 1.10±0.25 mM. Measurements of intrinsic and ANS-binding fluorescences showed that rutin showed a relatively strong binding affinity for tyrosinase and one possible binding site that could be a copper was detected accompanying with a hydrophobic exposure of tyrosinase. Cell viability testing with rutin in HaCaT keratinocytes showed that no toxic effects were produced. Taken together, rutin has the potential to be a potent anti-pigment agent. The strategy of predicting tyrosinase inhibition based on hydroxyl group number and computational simulation may prove useful for the screening of potential tyrosinase inhibitors. |
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Authors:
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Y-X Si; S-J Yin; S Oh; Z-J Wang; S Ye; L Yan; J-M Yang; Y-D Park; J Lee; G-Y Qian |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of biomolecular structure & dynamics Volume: 29 ISSN: 1538-0254 ISO Abbreviation: J. Biomol. Struct. Dyn. Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-02-01 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8404176 Medline TA: J Biomol Struct Dyn Country: United States |
Other Details:
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Languages: eng Pagination: 999-1012 Citation Subset: IM |
Affiliation:
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College of Biological and Environmental Sciences, Zhejiang Wanli University, Ningbo 315100, P. R. China. qianguoying_wanli@hotmail.com. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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