| 초록 |
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) fo -8.143) for Caco-2 cell permeability, moderate penetrating ability ( $P_{BBB}$ =0.082) f 0.082) for blood-brain barrier permeation, the low QT prolongation ( $P_{hERG}$ =1.137) fo 1.137) for the hERG $K^+$ channel inhibition, and low distribution into tissues ( $P_{VD}$ =-5.468) -5.468) for volume-distribution. Therefore, it is predicted that the compound (31) a topical application may be preferable from these based foundings. |
