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KMID : 1023620080320030141
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Reproductive and Developmental Biology
2008 Volume.32 No. 3 p.141 ~ p.146
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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
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Soung Min-Gyu
Cho Yun-Gi
Park Chang-Sik
Seong Nak-Do
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Abstract
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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). The optimized CoMFA model (predictability; =0.886 & correlation coefficient: =0.984) from ligand based approaches was confirmed as the best model among them. The -allyl--(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) and very lower toxicity values against some sorts of toxicity.
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KEYWORD
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Porcine odorant binding protein (pOBP), Pig pheromonal odorants, Tetrahydrofuran-2-yl derivatives, Ligand based approach, Toxpicity
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