QSAR and Molecular Docking Studies of
Serotonin Derivatives
Volume 3 - Issue 1
Teodora E Harsa*, Alexandra M Harsa and Mircea V Diudea
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- Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Romania
*Corresponding author:
Teodora E Harsa, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Romania
Received: May 07, 2019; Published: May 13, 2019
DOI: 10.32474/DDIPIJ.2018.03.000154
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Abstract
Serotonin, 5-hydroxytryptamine, represents a class of monoamine neurontransmitters, all of which having a chemical template
comprised of a basic amino group separated from an aromatic nucleus by a two-carbon aliphatic chain. In this paper we present
a docking study on serotonin targeting the proteins 3ADX and 2YX8, respectively, performed by AutoDock Vina. A set of thirtyfive
serotonins, downloaded from PubChem, was modeled, within the hypermolecule strategy; the predicted activity was LD50 and
prediction was done on similarity clusters with the leaders chosen as the best docked ligands on the Peroxisome proliferatoractivated
receptor gamma. It was concluded that LD50 of the studied serotonins is not directly influenced by their binding energies
to the target proteins.
Keywords:Serotonin; Docking; Binding affinity; 3ADX; 2YX8; Hypermolecule; LD50; QSAR
Abstract|
Introduction|
Docking Study|
Computational|
QSAR Study|
Conclusion|
Acknowledgement|
References|