돼지 페로몬 성 냄새 분자들의 약물동력학적 특성과 ADMET 분석


Pharmacokinetics Characters and ADMET Analyses of Potently Pig Pheromonal Odorants

최경섭, 박창식, 성낙도

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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 (Pcaco2=-8.143) for Caco-2 cell permeability, moderate penetrating ability (PBBB=0.082) for blood-brain barrier permeation, the low QT prolongation (PhERG=1.137) for the hERG K+ channel inhibition, and low distribution into tissues (PVD=-5.468) for volume-distribution. Therefore, it is predicted that the compound (31) a topical application may be preferable from these based foundings.


 재료 및 방법


  • 최경섭 Kyung-Seob Choi. 충남대학교 농업생명과학대학 응용생물화학부
  • 박창식 Chang-Sik Park. 충남대학교 형질전환복제돼지센터
  • 성낙도 Nack-Do Sung. 충남대학교 농업생명과학대학 응용생물화학부


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