Background: The catecholamines such as dopamine, norepinephrine, and epinephrine
are neurotransmitters that regulate different physiological functions of the central nervous system.
Some evidence suggests that the degeneration of dopamine neurons in the substantia nigra contributes
to Parkinson’s Disease (PD), which is a neurodegenerative disorder and it is responsible for the
major symptoms of PD. It is suggested that replenishment of striatal dopamine through the oral
administration of the dopamine precursor, levodopa, can compensate for the lack of endogenously
produced dopamine. Some studies have shown competitive inhibition of dopamine receptor such as
methamphetamine, and other amphetamine-related derivatives, which block dopamine receptor activity
to uptake dopamine.
Methods: In this study, 3D structures of amphetamine, methamphetamine, cocaine, methylphenidate,
cathinone, MDMA, and mephedrone were obtained from the PubChem database, which has
reported some evidence about their inhibitory effect with dopamine receptor. Then, these structures
were provided for molecular docking analysis by Autodock Vina software. Eventually, the binding
energies between docked dopamine receptor and them were calculated and their interactions were
Results: Our results indicated that all chemicals can interact with dopamine receptor molecule in
the active site of dopamine and the minimum binding energies belong to Cocaine and
Methylphenidate with -7.9 Kcal/mol and -7.2 Kcal/mol, respectively.
Conclusion: It might be concluded that amphetamine, methamphetamine, cocaine, methylphenidate,
cathinone, MDMA, and mephedrone could act as potential inhibitors of DA receptor for dopamine
uptake, which could cause degenerative disorders.