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Pharmacokinetics Characters and ADMET Analyses of Potently Pig Pheromonal Odorants  

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)
Publication Information
Reproductive and Developmental Biology / v.34, no.3, 2010 , pp. 153-159 More about this Journal
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
ADMET (absorption, distribution, metabolism, excretion & toxicity); Blood brain barrier; Caco-2 cell; In silico; QT prolongation; Virtual screening; Volume-distribution;
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