Cryo-electron microscopy (EM) structures and molecular dynamics simulations of organic cation transporters (OCTs) in ligand-free and drug-bound states provide insights into drug recognition by OCTs. As OCTs are largely responsible for the hepatic uptake and renal clearance of hundreds of drugs, these results will help to inform future drug design and development efforts.
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References
Koepsell, H. Organic cation transporters in health and disease. Pharmacol. Rev 72, 253–319 (2020). A review article that presents OCTs in health and disease.
Koepsell, H. Update on drug-drug interaction at organic cation transporters: Mechanisms, clinical impact, and proposal for advanced in vitro testing. Expert Opin. Drug Metab. Toxicol. 17, 635–653 (2021). A review article that presents clinical effects of OCTs.
Zhou, S., Zeng, S. & Shu, Y. Drug-drug interactions at organic cation transporter 1. Front. Pharmacol. 12, 628705 (2021). A review article that presents drug–drug interaction at OCTs.
Wright, N. J. et al. Methotrexate recognition by the human reduced folate carrier SLC19A1. Nature 609, 1056–1062 (2022). This paper reports the processing approach for cryo-EM data.
Guterres, H. & Im, W. Improving protein-ligand docking results with high-throughput molecular dynamics simulations. J. Chem. Inf. Model. 60, 2189–2198 (2020). This paper reports the docking and molecular dynamics simulation approach.
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This is a summary of: Suo, Y. et al. Molecular basis of polyspecific drug and xenobiotic recognition by OCT1 and OCT2. Nat. Struct. Mol. Biol. https://doi.org/10.1038/s41594-023-01017-4 (2023).
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Structural insights into drug interaction of polyspecific organic cation transporters. Nat Struct Mol Biol 30, 874–875 (2023). https://doi.org/10.1038/s41594-023-01018-3
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DOI: https://doi.org/10.1038/s41594-023-01018-3
