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생물학적 자극 통제 수단으로 활용하기 위한 돼지 페로몬성 냄새 물질의 탐색 : Ligand Based Approach에 의한 돼지 페로몬성 Tetrahydrofuran-2-yl 계 화합물의 예측
The Search of Pig Pheromonal Odorants for Biostimulation Control System Technologies: Prediction of Pig Pheromonal Tetrahydrofuran-2-yl Family Compounds by Means of Ligand Based Approach
돼지 페르몬성 냄새 물질을 탐색하기 위하여 tetrahydrofuran-2-yl 계 화합물들과 관측된 결합 친화력상수(Obs.p[Od]50) 사이의 정량적인 구조-활성관계(QSAR)로부터 4개 형태의 모델(2D-QSAR, HQSR, CoMFA 및 CoMSIA)들이 유도되었다. Ligand based approache로부터 최적화된 CoMFA 모델(예측성; r2cv.(q2)=0.886 및 상관성 r2RCV 0.984)이 가장 좋은 모델이었다. CoMFA 모델로부터 돼지 페르몬성 냄새 물질로 예측된 N1-allyl-N2 -(tetrahydrofuran-2-yl)methyl) oxalamide (P1), 2- (4-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P5) 및 2- (3-trimethylammonium-methylcyclohexyloxy)tetrahydrofurane (P6) 분자들은 비교적 높은 결합 친화력 상수값(Pred.p[Od]50) =8~10)과 몇 가지 독성에 대하여 낮은 독성간을 나타내었다.
To search a new porcine pheromonal odorant, the models of four type (2D-QSAR, HQSAR, CoMFA & CoMSlA) were derived from quantitative structure-activity relationship (QSAR) between tetrahydrofuran-2-yl family compounds and their observed binding affinity constants (Obs.p[Od]50). The optimized CoMFA model (predictability; r2cv.(q2)=0.886 & correlation coefficient r2RCV =0.984) from ligand based approaches was confirmed as the best model among them. The N1-allyl-N2 -(tetrahydrofuran-2-yl)methyl)oxalamide (P1), 2-(4-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P5) and 2-(3-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P6) molecules predicted as porcine pheromonal odorant by the CoMFA model were showed relatively high binding affinity constant values (Pred.p[Od]50) =8~10) and very lower toxicity values against some sorts of toxicity.
