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KMID : 1023620100340030153
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Reproductive and Developmental Biology
2010 Volume.34 No. 3 p.153 ~ p.159
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Pharmacokinetics Characters and ADMET Analyses of Potently Pig Pheromonal Odorants
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Choi Kyung-Seob
Park Chang-Sik
Seong Nak-Do
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Abstract
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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.
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KEYWORD
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ADMET (absorption, distribution, metabolism, excretion & toxicity), Blood brain barrier, Caco-2 cell, In silico, QT prolongation, Virtual screening, Volume-distribution
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