Inhibition of tyrosinase by gastrodin: An integrated kinetic-computational simulation analysis |
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Authors: | Chao-Jun Pei Jinhyuk Lee Yue-Xiu Si Sangho Oh Wei-An Xu Shang-Jun Yin Guo-Ying Qian Hong-Yan Han |
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Institution: | 1. School of Biology and Basic Medical Sciences, Soochow University, Suzhou 215123, PR China;2. Korean Bioinformation Center (KOBIC), Korea Research Institute of Bioscience and Biotechnology, Daejeon 305-806, Republic of Korea;3. Department of Bioinformatics, University of Sciences and Technology, Daejeon 305-350, Republic of Korea;4. College of Biological and Environmental Sciences, Zhejiang Wanli University, Ningbo 315100, PR China |
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Abstract: | We studied the inhibitory effect of gastrodin on tyrosinase using inhibition kinetics and computational simulation. Gastrodin reversibly inhibited tyrosinase in a mixed-type manner with Ki = 123.8 ± 20.2 mM. Time-interval kinetics revealed the inhibition to be a first-order process with mono- and bi-phasic components. Using AutoDock Vina, we calculated a binding energy of ?6.3 kcal/mol for gastrodin and tyrosinase, and we performed a molecular dynamics simulation of the tyrosinase–gastrodin interaction. The simulation results suggested that gastrodin interacts primarily with histidine residues in the active site. A 10-ns molecular dynamics simulation showed that one copper ion in the tyrosinase active site was responsible for the interaction with gastrodin. Our study provides insight into the inhibition of tyrosinase by the hydroxyl groups of gastrodin. A combination of inhibition kinetics and computational calculations may help to confirm the inhibitory action of gastrodin on tyrosinase and define the mechanisms of inhibition. |
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