alexa Abstract | Molecular dynamics study of neurotransmitter reuptake mechanism on modeled transporter proteins

Journal of Chemical and Pharmaceutical Research
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The dopamine transporter (DAT), serotonin transporter (SERT) and norepinephrine transporter (NET) proteins are modelled based on homology modelling using Swiss model server. The modelled DAT, SERT and NET were docked with neurotransmitters dopamine, serotonin and norepinephrine respectively using Glide module of Schrodinger suite. At physiological pH, ionic interactions like hydrogen bonding interactions, cation-π interactions and π-π interactions becomes predominate between the neurotransmitter ligands and transporter proteins. It is inferred that from the docking results, phenethylamine appears to be the most important structural element accommodated by the transporter proteins. The perturbation of electronic structure at the residues by the influence of hydrogen bonding interactions, cation-π interactions and π-π interactions is noted as the significant factor in the physiological process.

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Author(s): Nichodemus M Stephen J Anita Kumari and Sankaran K R


Molecular dynamics

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