What is it about?
We generated inhibition data for six structurally distinct substrates: MPP, metformin, N,N,N-trimethyl-2-[methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino]ethanaminium (NBD-MTMA), TEA, cimetidine, and 4-4-dimethylaminostyryl-N-methylpyridinium (ASP). These were then used to generate Bayesian machine learning models with different tools (Discovery Studio and Assay Central). These models were used to predict a test set. We showed metformin appears the best substrate for use in vivo and in vitro.
Featured Image
Why is it important?
Organic cation transporter (OCT) 2 mediates the entry step for organic cation secretion by renal proximal tubule cells and is a site of unwanted drug-drug interactions (DDIs). It was not clear if substrate dependence of a ligand interaction was common among OCT2 substrates.
Perspectives
This is the latest publication in a decade plus collaboration that has modeled different OCT and MATE datasets.
Dr Sean Ekins
Collaborations in Chemistry
Read the Original
This page is a summary of: Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates, Molecular Pharmacology, June 2018, American Society for Pharmacology & Experimental Therapeutics (ASPET),
DOI: 10.1124/mol.117.111443.
You can read the full text:
Contributors
The following have contributed to this page
