A study of molecular docking of l-tryptophan ligand as a compound in pineapples and bananas binding with the human serotonin transporter (SERT)

Abstract

Introduction: Low mood condition is related to a low level of brain serotonin. An early sign of depression with low mood symptoms is generally treated with psychotropic drugs that work as selective serotonin reuptake and monoamine oxidase (MAO) inhibitors (one of which is sertraline), to increase serotonin levels in the brain. There are some concerns regarding side effects available medication like serotonin syndrome, suicidality and aggressive behavior. Thus, development of alternative herbal products made from a combination of pineapple and banana extract with less side effect and its potential affinity with serotonin regulation is important. Aim of the study: To determine potential herbal rich (banana and pineapple) of L-tryptophan and potential active compounds interaction with the human serotonin transporter. Method: In the present study, using in silico molecular docking techniques, the active compound of banana and pineapple and its potential interaction with human serotonin transporter were assed. Docking study explored the bioactive compounds interactions with specific target like catechin, dopamine, epigallocatechin, gallic acid, L-tryptophan, malvidin, norepinephrine, pelargonidin, peonidin, and serotonin. Molecular docking simulations were performed using AutoDock 4.2 software. The docking method was validated first by re-docking sertraline (nature ligand) in a complex with PDB ID: 6AWO against the target receptor (SERT). Result: The molecular docking results had showed that L-tryptophan, peonidin, and catechin could bind to esential amino acid residues in the binding pocket, with binding affinity -5.69,  -8.63, -8.24 kcal/mol respectively. Conclusion: L-tryptophan, peonidin, and catechin are the most promising compounds that have good potency as anti-depressant agents through SERT inhibitory activity. This compounds in bananas and pineapples have the potential to affect serotonin transporter receptors that play a role in mood and behavior.