YAKHAK HOEJI (약학회지)

The Pharmaceutical Society of Korea (대한약학회)
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The Interaction of Phenylthiourea Derivatives as Catechol Oxidase Inhibitors by Molecular Mechanics Simulation

페닐티오우레아 유도체와 카테콜 산화효소와의 상호작용에 대한 분자역학적 모의실험

  • Park, Kyung Lae (Department of Pharmaceutics, College of Pharmacy, Chungnam National University)
  • 박경래 (충남대학교 약학대학 제약학과)
  • Received : 2016.02.18
  • Accepted : 2016.03.16
  • Published : 2016.04.30
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Abstract

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.

Keywords

References

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