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The Search of Pig Pheromonal Odorants for Biostimulation Control System Technologies: III. Comparative Molecular Field Analysis (CoMFA) on Binding Affinities between Ligands of 2-(Cyclohexyloxy) Tetrahydrofurane Derivatives and Porcine Odorant Binding Protein  

Sung Nack-Do (Division of Applied Biological Chemistry, The College of Agricultural & Life Sciences, Chung-Nam National University)
Park Chang-Sik (Research Center for Transgenic Cloned Pigs, Chung-Nam National University)
Jung Hoon-Sung (Division of Applied Biological Chemistry, The College of Agricultural & Life Sciences, Chung-Nam National University)
Seong Min-Kyu (Laboratory of Protein Synthesis, Peptron Inc.)
Publication Information
Reproductive and Developmental Biology / v.30, no.1, 2006 , pp. 13-19 More about this Journal
Abstract
To search of new porcine pheromonal odorants for biostimulation control system technologies to improve reproductive efficiency in livestock species, the comparative molecular field analysis (CoMFA) for binding affinity constant $(p(Od)_{50})$ between porcine odorant binding protein (pOBP) and ligands of odorant 2-(cyclohexyloxy) tetrahydrofurane derivatives as substrate molecule was conducted and discussed. In the optimized CoMFA model AIV with chirality $(C_1 in substrate molecule and atom based fit alignment (A) of odorants, the statistical results showed the best predictability of the binding affinities $(p(Od)_{50})$ based on the LOO cross-validated value $r^2_{cv}.\;(q^2=0.886)$ and non-cross-validated conventional coefficient $(r^2_{ncv}.=0.984)$. the binding affinity constants exhibited a good correlation with steric (40.8%), electrostatic (14.6%) and hydrophobic (44.6%) factors of the substrate molecules. from the analytical results of the contour maps, which may give us some valuable informations to the modification of odorants for effective binding affinity.
Keywords
Porcine odorant binding protein; 2-(cyclohexyloxy) tetrahydrofuranes; Binding affinity constants; CoMFA model;
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