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

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Title
The effect of fucoidan on tyrosinase: computational molecular dynamics integrating inhibition kinetics
Author(s)
Z J Wang; Y X Si; Sangho Oh; J M Yang; S J Yin; Y D Park; Jinhyuk Lee; G Y Qian
Bibliographic Citation
Journal of Biomolecular Structure & Dynamics, vol. 30, no. 4, pp. 460-473
Publication Year
2012
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.
Keyword
Docking simulationFucoidanInhibition kineticsMolecular dynamics simulationTyrosinase
ISSN
0739-1102
Publisher
T&F (Taylor & Francis)
DOI
http://dx.doi.org/10.1080/07391102.2012.682211
Type
Article
Appears in Collections:
Division of Biomedical Research > Disease Target Structure Research Center > 1. Journal Articles
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