Identification and in silico prediction of metabolites of the model compound, Tebufenozide (cas 112410-23-8) by human CYP3A4 and CYP2C19

Add time:07/26/2019    Source:sciencedirect.com

The metabolites of Tebufenozide (cas 112410-23-8), a model compound, formed by the yeast-expressed human CYP3A4 and CYP2C19 were identified to clarify the substrate recognition mechanism of the human cytochrome P450 (CYP) isozymes. We then determined whether tebufenozide metabolites may be predicted in silico. Hydrogen abstraction energies were calculated with the density functional theory method B3LYP/6-31G∗. A docking simulation was performed using FRED software. Several alkyl sites of tebufenozide were hydroxylated by CYP3A4 whereas only one site was modified by CYP2C19. The accessibility of each site of tebufenozide to the reaction center of CYP enzymes and the susceptibility of each hydrogen atom for metabolism by CYP enzymes were evaluated by a docking simulation and hydrogen abstraction energy estimation, respectively.

We also recommend Trading Suppliers and Manufacturers of Tebufenozide (cas 112410-23-8). Pls Click Website Link as below: cas 112410-23-8 suppliers

Prev:Tebufenozide (cas 112410-23-8) disrupts ovarian development and function in silkmoths
Next:An investigation into the formation of Tebufenozide (cas 112410-23-8)'s toxic aromatic amine metabolites in human in vitro hepatic microsomes)