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Title 

The effect of fucoidan on tyrosinase: computational molecular dynamics integrating inhibition kinetics

Authors 

Z J WangY X SiSangho OhJ M YangS J YinY D ParkJinhyuk LeeG Y Qian

Publisher 

Adenine Press

Issue Date 

2012

Citation 

Journal of Biomolecular Structure & Dynamics, vol. 30, no. 4, pp. 460-473

Keywords 

Docking simulationFucoidanInhibition kineticsMolecular dynamics simulationTyrosinase

Abstract 

Fucoidan is a complex sulfated polysaccharide extracted from brown seaweed and has a wide variety of biological activities. In this study, we investigated the inhibitory effect of fucoidan on tyrosinase via a combination of inhibition kinetics and computational simulations. Fucoidan reversibly inhibited tyrosinase in a mixed-type manner. Time-interval kinetics showed that the inhibition was processed as first order with biphasic processes. For further insight, we simulated dockings with various sizes of molecular models (monomer to decamer) of fucoidan and showed that the best binding energy change results were obtained from the pentamer (-1.89 kcal/mol) and the hexamer (-1.97 kcal/mol) models of AutoDock Vina. The molecular dynamics simulation confirmed the binding mechanisms between tyrosinase and fucoidan and suggested that fucoidan mostly interacts with several residues including copper ions located in the active site. Our study suggests that fucoidan might be a potential natural antipigment agent.

ISSN 

0739-1102

Link 

http://dx.doi.org/10.1080/07391102.2012.682211

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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