Applying molecular dynamics simulations to validate OCT1 substrates uncovers vitamin K1 as a high-affinity ligand

OCT1 is a hepatic membrane uptake transporter of clinical importance in drug metabolism and pharmacokinetics. OCT1 exhibits broad substrate specificity, mediating uptake of diverse compounds, including the neurotransmitter serotonin and the antidiabetic drug metformin. Numerous compounds have been reported as OCT1 substrates using in vitro model cell lines overexpressing the transporter and computational prediction approaches, often benchmarked against the prototypical substrate tetraethylammoni