Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein.

ABSTRACT: Prior to the clinical phases of testing, safety, efficacy and pharmacokinetic profiles of lead compounds are evaluated in animal studies. These tests are primarily performed in rodents, such as mouse and rats. In order to reduce the number of animal experiments, computational models that predict the outcome of these studies and thus aid in prioritization of preclinical candidates are heavily needed. However, although computational models for human off-target interactions with decent quality are available, they cannot easily be transferred to rodents due to lack of respective data. In this study, we assess the transferability of human P-glycoprotein activity data for development of in silico models to predict in vivo effects in rats and mouse using a structure-based approach. P-glycoprotein

SUBMITTER: Jain S 

PROVIDER: S-EPMC6422297 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature