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Keywords = PDB ID: 3PBL

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9 pages, 7834 KB  
Proceeding Paper
Comparative Molecular Docking Studies of Selected Phytoconstituents on the Dopamine D3 Receptor (PDB ID: 3PBL) as Potential Anti-Parkinson’s Agents
by Shrimanti Chakraborty, Pallavi Dikshit, Namrata Kumari and Manik Ghosh
Chem. Proc. 2023, 14(1), 101; https://doi.org/10.3390/ecsoc-27-16112 - 15 Nov 2023
Viewed by 2568
Abstract
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 motor movement. It involves a decrease in the levels of dopamine which consequently hampers movement control. In the [...] Read more.
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 motor movement. It involves a decrease in the levels of dopamine which consequently hampers 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, 10 phytoconstituents were screened using molecular docking against the dopamine D3 receptor to identify potential inhibitors. The PDB database was employed to extract the target protein of interest, i.e., the 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 purposes. The docking scores of the selected photochemical were hence compared with Levodopa, which was taken as the positive control. The docking studies revealed that Vasicol has the closest docking score (−19.6871 kcal/mol) to that of the standard Levodopa (−23.1188 kcal/mol), proving that it has the best molecular docking result for the dopamine D3 receptor. Also, the low toxicity profile confirmed by the pro Tox-II online server indicated that Vasicol is a potential lead to be a drug candidate for treating Parkinson’s disease. Full article
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