A Comparative Approach Based on Molecular Docking Interaction of Citalopram and Tianeptine with Serotonin Transporter

Authors: Iffat A* and Gibran A

DOI: 10.23880/oajpr-16000288

Volume 7, Issue 4

Abstract

The present study elucidated the relationship between the mechanism of action of selective serotonin reuptake inhibitors (SSRI, citalopram) and selective serotonin reuptake enhancer (SSRE, Tianeptine) by comparing their effects using molecular docking in silico. We demonstrated the binding of antidepressants to the crystal structure of the serotonin transporter protein (PDB ID; 6w2c). Molecular docking was done with the help of simultaneous multiple ligands docking using AutoDock Vina. The binding affinity of the compounds was determined by the length of the hydrogen bond, binding energy, and amino acid residue clusters. The whole chain of amino acids in the allosteric (S2) and substrate binding (S1) site cavities of SERT were analyzed using prankweb. Tianeptine was found to be the most effective ligand with the binding affinity Δ -9.0 kcal/mol > citalopram Δ -8.9 Kcal/mol > serotonin -6.8 kcal/mol. It is concluded that tianeptine exhibits strong binding affinity and stability to SERT compared to citalopram. Further, computational data strongly manifest the mode of action of the atypical antidepressant tianeptine that helps restore normal serotonergic neurotransmission.

Keywords: Molecular docking; Serotonin; Tianeptine; Citalopram; Serotonin Transporter

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