돼지 냄새물질 결합 단백질(pOBP 및 pPBP)에 대한 Tetrahydrofuran-2-yl 유도체의 분자도킹과 결합 상호작용

서지정보

ㆍ발행기관 : 한국동물번식학회 ㆍ수록지정보 : Reproductive & developmental biology / 34권 / 1호
ㆍ저자명 : 조윤기, 박창식, 성낙도

목차

ABSTRACT 서론 재료 및 방법 결합 친화력상수와 분자도킹 물리-화학 파라미터 계산 3D-QSAR 모델의 유도 부분최소 자승(PLS) 계산 결과 결합 친화력과 DS pOBP에 대한 QSAR 모델 DS에 대한 QSAR 모델 고찰 결합 친화력상수와 QSAR 모델 기질-수용체 등고도 분석 도킹 스코어와 QSAR 모델 결합 친화력상수와 QSAR 모델 기질-수용체 상호작용 인용문헌

영어 초록

The binding affinity constants (p(Od)50) and molecular docking scores (DS) between porcine odorant binding proteins pOBP (1HQP) and pPBP (1GM6) as receptor and a series of tetrahydrofuran-2-yl (A & B) analogues as substrate, and their interactions were discussed quantitatively using three-dimensional quantitative structure-activity relationship (3D-QSAR) models. The statistical qualities of the optimized CoMFA models for pOBP were better than those of the CoMSIA models. The binding affinity constants and DS between substrate and receptor molecules were dependent upon steric and hydrophobic interaction. The DS constants of the substrates into the binding site of OBP (1HQP) were bigger than those of PBP (1GM6). The resulting contour maps produced by the optimized CoMFA model were used to identify the structural features relevant to the binding affinity in binding site of pOBP.

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