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Title 

An integrated study of tyrosinase inhibition by rutin: progress using a computational simulation

 

Rutin에 의한 타이로시네이즈 저해 통합 연구

Authors 

Y X SiS J YinSang Ho OhZ J WangS YeJ M YangY D ParkJinhyuk LeeG Y Qian

Publisher 

Adenine Press

Issue Date 

2012

Citation 

Journal of Biomolecular Structure & Dynamics, vol. 29, no. 5, pp. 999-1012

Keywords 

Docking simulationHydroxyl groupInhibition kineticsRutinTyrosinase

Abstract 

Tyrosinase inhibition studies have recently gained the attention of researchers due to their potential application values. We simulated docking (binding energies for AutoDock Vina: 29.1 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 10 ns 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 Ki 5 1.10 6 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.

ISSN 

0739-1102

Link 

http://dx.doi.org/10.1080/073911012010525028

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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