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논문검색

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

원문정보

Molecular Docking of Tetrahydrofuran-2-yl Analogues to Porcine Odorant Binding Proteins (pOBP & pPBP) and Binding Interactions

조윤기, 박창식, 성낙도

피인용수 : 0(자료제공 : 네이버학술정보)

초록

영어

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.

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

저자정보

  • 조윤기 Yun-Gi Cho. 충남대학교 농업생명과학대학 응용생물환경화학과
  • 박창식 Chang-Sik Park. 충남대학교 형질전환복제돼지연구센터
  • 성낙도 Nack-Do Sung. 충남대학교 농업생명과학대학 응용생물환경화학과

참고문헌

자료제공 : 네이버학술정보

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