Reproductive and Developmental Biology

The Korean Society of Animal Reproduction (한국동물번식학회)
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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

Bovine Ordorant Binding Protein에 대한 Tetrahydropyrane 및 Tetrahydrofurane 유도체들의 결합 친화력 상수에 관한 2D-QSAR 분석과 고활성 분자의 예측

  • Park, Chang-Sik (Research Center for Transgenic Cloned Pigs, Chungnam National University) ;
  • Sung, Nack-Do (Department of Applied Biological Chemistry, Chungnam National University)
  • 박창식 (충남대학교 형질전환복제돼지연구센터) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2009.09.30
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Abstract

The two dimensional quantitative structure-activity relationships (2D-QSARs) models concerning the binding affinity constants ($p[Od.]_{50}$) 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 ($p[Od.]_{50}$) were dependent upon the optimal value ($(TL)_{opt.}$=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 (${\pi}x={\log}P_X-{\log}P_H$) 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.

Keywords

References

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