페닐티오우레아 유도체와 카테콜 산화효소와의 상호작용에 대한 분자역학적 모의실험

• 영문명: The Interaction of Phenylthiourea Derivatives as Catechol Oxidase Inhibitors by Molecular Mechanics Simulation
• 발행기관: 대한약학회
• 저자명: 박경래(KyungLae Park)
• 간행물 정보: 『약학회지』제60권 제2호(2016년), 78~84쪽, 전체 7쪽
• 주제분류: 의약학 > 기타의약학
• 파일형태: PDF
• 발행일자: 2016.03.31

영문 초록

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.

목차

Abstract

실험 방법

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결 론

감사의 말씀

References

키워드

metalloprotein catechol oxidase molecular mechanics ligand-receptor complex