Reproductive and Developmental Biology

The Korean Society of Animal Reproduction (한국동물번식학회)
권호 표지

Pharmacokinetics Characters and ADMET Analyses of Potently Pig Pheromonal Odorants

돼지 페로몬 성 냄새 분자들의 약물동력학적 특성과 ADMET 분석

  • Choi, Kyung-Seob (Department of Applied Biological Chemistry, College of Agricultural & Life Science, Chungnam National University) ;
  • Park, Chang-Sik (Research Center for Transgenic Cloned Pigs, Chungnam National University) ;
  • Sung, Nack-Do (Department of Applied Biological Chemistry, College of Agricultural & Life Science, Chungnam National University)
  • 최경섭 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 박창식 (충남대학교 형질전환복제돼지센터) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Received : 2010.07.20
  • Accepted : 2010.09.02
  • Published : 2010.09.30
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Abstract

The 34 potently pig pheromonal odorants (1-32, 5755 & 7113) through structure-based virtual screening and ligand-based virtual screening method were selected and their ADMET and pharmacokinetics characters were evaluated and discussed quantitatively. The pheromonal odorants were projected on the following pre-calculated models, Caco-2 cell permeability, blood-brain barrier permeation, hERG inhibition and volume-distribution. From the results of in silico study, it is found that an optimal compound (31) either penetrating or have a little ($P_{caco2}$=-8.143) for Caco-2 cell permeability, moderate penetrating ability ($P_{BBB}$=0.082) for blood-brain barrier permeation, the low QT prolongation ($P_{hERG}$=1.137) for the hERG $K^+$ channel inhibition, and low distribution into tissues ($P_{VD}$=-5.468) for volume-distribution. Therefore, it is predicted that the compound (31) a topical application may be preferable from these based foundings.

Keywords

References

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