Kinetics and Computational Docking Studies on the Inhibition of Tyrosinase Induced by Oxymatrine
| Autor: | Wei Xu, Daeui Park, Yi-Fang Wang, Xiao-Xia Liu, Hong-Yan Han, Shi-Qing Sun, Hai-Meng Zhou, Yujie Wang |
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| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular Tyrosinase Kinetics Bioengineering Applied Microbiology and Biotechnology Biochemistry Computers Molecular chemistry.chemical_compound Alkaloids Catalytic Domain Computer Simulation Enzyme Inhibitors Pigment formation Molecular Biology chemistry.chemical_classification biology Monophenol Monooxygenase Active site General Medicine Protein tertiary structure Oxymatrine Enzyme chemistry Docking (molecular) biology.protein Quinolizines Biotechnology |
| Zdroj: | Applied Biochemistry and Biotechnology. 169:145-158 |
| ISSN: | 1559-0291 0273-2289 |
| DOI: | 10.1007/s12010-012-9960-9 |
| Popis: | A combination of enzymatic inhibition kinetics and computational prediction was employed to search for an effective inhibitor of tyrosinase. We found that oxymatrine significantly inhibited tyrosinase, and that this reaction was not accompanied by detectable conformational changes. Kinetic analysis showed that oxymatrine reversibly inhibited tyrosinase in a mixed-type manner. Measurements of intrinsic and ANS-binding fluorescences showed that oxymatrine did not induce any conspicuous changes in the tertiary structure. We also conducted a docking simulation between tyrosinase and oxymatrine using two docking programs, Dock6.3 and AutoDock4.2 (binding energy was -118.81 kcal/mol for Dock6 and -8.04 kcal/mol for AutoDock4). The results also suggested that oxymatrine interacts mostly with the residues of CYS83 and HIS263 in the active site of tyrosinase. This strategy of predicting tyrosinase inhibition by simulation of docking coupling with kinetics may prove useful in screening for potential tyrosinase inhibitors. Knowledge of tyrosinase inhibition can provide medical, cosmetic, and agricultural applications. Our study suggests that oxymatrine is an important agent for various applications related to pigment formation. |
| Databáze: | OpenAIRE |
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