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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  

Soung, Min-Gyu (Division of Applied Biological Chemistry, Chung-Nam National University)
Cho, Yun-Gi (Division of Applied Biological Chemistry, Chung-Nam National University)
Park, Chang-Sik (Research Center for Transgenic Cloned Pigs, Chungnam National University)
Sung, Nack-Do (Division of Applied Biological Chemistry, Chung-Nam National University)
Publication Information
Abstract
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; $r^{2}_{cv.}(q^2)$=0.886 & correlation coefficient: $r^{2}_{ncv.}$=0.984) from ligand based approaches was confirmed as the best model among them. The $N^{1}$-allyl-$N^{2}$-(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$[Od]_{50}=8{\sim}10$) and very lower toxicity values against some sorts of toxicity.
Keywords
Porcine odorant binding protein (pOBP); Pig pheromonal odorants; Tetrahydrofuran-2-yl derivatives; Ligand based approach; Toxpicity;
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Times Cited By KSCI : 6  (Citation Analysis)
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