The effect of fucoidan on tyrosinase: computational molecular dynamics integrating inhibition kinetics.
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.
College of Biological and Environmental Sciences, Zhejiang Wanli University, Ningbo, 315100, P.R. China.
Zhi-Jiang
ZJ
Wang
Yue-Xiu
YX
Si
Sangho
S
Oh
Jun-Mo
JM
Yang
Shang-Jun
SJ
Yin
Yong-Doo
YD
Park
Jinhyuk
J
Lee
Guo-Ying
GY
Qian
D020418:Algal Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D002236:Carbohydrate Conformation; D020134:Catalytic Domain; D003300:Copper / Q000737:chemistry*; D004791:Enzyme Inhibitors / Q000737:chemistry*; D044645:Fucus / Q000737:chemistry; D057927:Hydrophobic and Hydrophilic Interactions; D007700:Kinetics; D008024:Ligands; D056004:Molecular Dynamics Simulation; D014442:Monophenol Monooxygenase / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D011134:Polysaccharides / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D013050:Spectrometry, Fluorescence; D021241:Spectrometry, Mass, Electrospray Ionization; D013053:Spectrophotometry; D013816:Thermodynamics
D020418:Algal Proteins; D004791:Enzyme Inhibitors; D008024:Ligands; D011134:Polysaccharides; D003300:Copper; C007789:fucoidan; D014442:Monophenol Monooxygenase