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KMID : 0370220160600020078
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Yakhak Hoeji
2016 Volume.60 No. 2 p.78 ~ p.84
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The Interaction of Phenylthiourea Derivatives as Catechol Oxidase Inhibitors
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Park Kyung-Lae
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Abstract
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N-Phenylthiourea derivatives and catechol oxidase receptor complex was studied using molecular mechanics method. The starting structure was adopted from the protein databank and the calculation of energy minimization and molecular dynamics was performed with AMBER package. The molecular dynamics showed that the simulation time span of 20 ns was long enough to observe the interaction profile and stationary ligand-receptor configuration in the complex. The conformation of the ligand was related to the interaction to the receptor and the efficacy was also interpreted in this context.
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KEYWORD
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metalloprotein, catechol oxidase, molecular mechanics, ligand-receptor complex
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