Parkinson’s disease is an idiopathic neurodegenerative disorder which is characterized by the degeneration of the neurons of substantia nigra, a part of the midbrain, regulating the motor movement. It involves a decrease in the levels of dopamine which consequently hampers the movement control. In the literature, natural compounds like flavonoids have been cited to exhibit their potential to terminate the augmentation of such a disorder by penetrating the blood-brain barrier. In this study, ten phytoconstituents were screened using molecular docking against Dopamine D3 receptor to identify potential inhibitors. PDB database was employed to extract the target protein of interest, i.e., Dopamine D3 receptor (PDB ID: 3PBL). Both the test drugs and the standard moiety were obtained in their 3D conformation from the PubChem in .SDF format, while FlexX software was used for docking purpose. The docking scores of the selected photochemical were hence compared with levodopa, which was taken as the positive control. Docking studies revealed that Vasicol has the closest energy value (-19.6871 kcal/mol) to that of Levodopa (-23.1188 kcal/mol), proving that it has the best molecular docking result for Dopamine D3 receptor. Also, the low toxicity profile confirmed by pro Tox-II online server indicated that Vasicol is a potential lead to be drug candidate for Anti Parkinson’s Disease.
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Comparative Molecular Docking Studies of Selected Phytoconstituents on Dopamine D3 receptor (PDB ID: 3PBL) as potential Anti-Parkinson’s Agents
Published:
15 November 2023
by MDPI
in The 27th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract:
Keywords: Anti-Parkinson’s Agents, Dopamine D3 receptor, Vasicol, pro Tox-II, PDB ID: 3PBL