Substituted Indole Derivatives against Leucine Transporter (LeuT) as SSRI Antidepressant: Molecular Dynamics Study

Molecular docking and molecular dynamics on substituted indole derivatives-Leucine Trasporter had been performed. Indole derivatives with methoxy and fluorine group are chosen and specific amino acid residue Arg30 and Asp404 are π-alkyl and π-cation interactions. The suggested molecule containing methoxy groups has an RMSD value of 1.95 Å, a binding energy of-4.00 kcal mol-1, and an inhibition constant of 1.17 μM. The hypothesized fluorine-containing compound's RMSD value, binding energy, and inhibition constant were each 1.88 Å;-5.97 kcal mol-1; and 41.88 μM, respectively. The substituted indole derivative with the methoxy group was stable, according to the findings of a 200-ns molecular dynamics simulation, while the substituted indole derivative with the fluorine group was less stable. Based on the examination of RMSD, RMSF, RoG, the quantity of hydrogen, and the level of contact stability of the ligands with the particular amino acid residues for the antidepressant drug, the dynamical interaction of ligands against LeuT was determined.