Before docking simulation, sitemap was used for the identification of the binding site of MATE1 (Schrodinger Suite 2021-2) . The site with highest SiteScore was selected as the binding site (Figure ). We used the Glide SP 16 , using the OPLS-2005 41 force field and the following parameters: a protein van der Waals (vdW) radius scaling of 1.0, a ligand vdW radius scaling of 0.80, and a grid size (centered on the amino acid residues within 4 Å of the ligand in the cocrystallized X-ray structure) of 10 ×10× 10 Å 3 (Figure ). Regarding ligands, using the SMILES strings mentioned before, three-dimensional conformations were generated using LigPrep (pH 7 was set for protonation state calculation) , followed by multiple conformer generation using Confgen 43 . In cases of multiple possible stereoisomers, tautomer, protonation states for a single ligand, we selected the one which corresponds to the minimum energy conformation. Docking was performed without specific interaction controls with individual amino acids in GLIDE generating the one lowest energy docking pose per ligand.