생물학적 자극 통제 수단으로 활용하기 위한 돼지 페로몬성 냄새 물질의 탐색: IV. 2-(Cyclohexyloxy)tetrahydrofurane 유도체와 Porcine Odorant Binding Protein 사이의 결합 친화력에 관한 비교분자 유사성 지수분석(CoMSIA) = The Search of Pig Pheromonal Ordorants for Biostimulation Control System Technology: IV. Comparative Molecular Similarity Indices Analyses (CoMSIA) on the Binding Affinities between Ligands of 2-(Cyclohexyloxy)-tetrahydrofurane Derivatives and Porcine Or

다국어 초록 (Multilingual Abstract)

To search of a new porcine pheromonal odorants, the comparative molecular similarity indices analysis(CoMSIA) between porcine odorant binding protein(pOBP) as receptor and ligands of green odorants 2-(Cyclohexyloxy)tetrahydrofurane derivatives as substrate molecule were conducted and disscused quantitatively. In the optimized CoMSIA model(I-AI) with chirality($I:\;C_{1'}(R),\;C_2(S)$) in substrate molecules and atom based fit alignment(AE) of the odorants the statistical PLS results showed the best predictability of the binding affinities based on the LOO cross-validated value ${r^2}_{cv.}\;(q^2=0.856)$ and non cross-validated conventional coefficient(${r^2}_{ncv.}=0.964)$). The structural distinctions of the highest active molecules were able to understand from the interaction between pOBP and green odorants in the contour maps with CoMSIA model.