The Search of Pig Pheromonal Odorants for Biostimulation Control System Technologies : A 2D-QSAR Model for Binding Affinity between 2-Cyclohexyloxytetrahydrofurane Analogues and Porcine Odorant Binding Protein
가축의 번식과 수요를 조절할 수 있는 생물학적 자극 통제 수단으로 새로운 돼지 페르몬성 냄새 물질를 탐색하고자, 기질 분자로서 2-cyclohexyloxytetrahydrofurane (A), 2-phenoxytetrahydrofurane (B) 유도체들의 설명인자인 물리화학 파라미터와 돼지 페로몬의 수용체 (pOBP)에 대한 결합 친화력 상수(p[Od.]50) 간의 2D-QSAR 모델을 유도하고 검토하였다. 2D-QSAR 모델은 결합 친화력 상수를 약 96.4% 설명하는 매우 양호한 모델(r2=0.964)로서 분자내 치환기의 소수성(SL) 상수에 관한 적정값이 (SL)opt.=1.418일 때 가장 높은 결합 친화력을 나타냄을 알았다. 그러므로 분자내 치환기의 소수성 인자가 결합 친화력 상수에 가장 큰 영향을 미치는 중요한 요소이었다.
To search of a new porcine pheromonal odorant for biostimulation control system technologies to offer a potentially useful and practical way to improve reproductive efficiency in livestock species, the two dimensional quantitative structure-activity relationship (QSAR) models between physicochemical parameters as descriptors of 2-cyclohexyloxytetrahydrofurane (A), 2-phenoxytetrahydrofurane (B) analogues and binding affinity constants (p [Od.]50) for porcine odorant-binding protein (pOBP) as receptor of pig pheromones were derived and disscused. The statistical quality of the optimized 2D-QSAR model is good (r2=0.964) and accounts for 96.4% of the variance in the binding affinity constants. It was found that the binding affinity constants were dependent upon the optimal value, (SL)opt.=1.418 of substituent lipole (SL) in molecules. Therefore, the SL constant was very important factor for binding affinity.