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KMID : 1023620090330030119
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Reproductive and Developmental Biology
2009 Volume.33 No. 3 p.119 ~ p.123
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2D-QSAR Analyses on the Binding Affinity Constants of Tetrahydropyrane and Tetrahydrofurane Analogues against Bovine Odorant Binding Protein and Predicted of High Active Molecules
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Park Chang-Sik
Seong Nak-Do
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Abstract
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The two dimensional quantitative structure-activity relationships (2D-QSARs) models concerning the binding affinity constants () between 2-cyclohexyltetrahydropyrane and 2-cyclohexyltetrahydrofurane analogues as substrates, and bovine odorant binding protein (bOBP) as receptor were derived by multiple regression analyses method and discussed. The statistical quality of the optimized 2D-QSAR model (5) was good (r=0.907). From the model, the binding affinity constants () were dependent upon the optimal value (=2.737) of total lipole (TL) of substrate molecules. Based on these findings, the high active compounds predicted by optimized 2D-QSAR model (5) were 2-(dimethylcyclohexyl)tetrahydropyrane molecule and their isomer molecules. The binding affinity constants regarding bOBP of the tetrahydrofuryl-2-yl family compounds were dependent upon the hydrophobicity (logP) of whole substrate molecules. In any case of porcine odorant-binding proteins (pOBP), the constants were dependent upon the hydrophobicity () of substituents (R) in substrate molecules. Also, from the optimal values of hydrophobic constant, the hydrophobicity for bOBP influenced ca. twice time bigger (bOBP>pOBP) than that for pOBP.
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KEYWORD
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bOBP, Binding affinity constant, 2-cyclohexyltetrahydropyranes, 2-cyclohexyltetrahydrofuranes, 2D-QSAR model, pOBP
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