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KMID : 1023620060300030169
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Reproductive and Developmental Biology
2006 Volume.30 No. 3 p.169 ~ p.174
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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 Ordorant Binding Protein
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Seong Nak-Do
Park Chang-Sik
Jang Seok-Chan
Choi Kyung-Seob
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Abstract
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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() 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 and non cross-validated conventional coefficient(). 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.
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KEYWORD
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Porcine ordorant binding protein, 2-(Cyclohexyloxy)tetrahydro-furane, Binding affinity constants, CoMSIA model
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