Comparative Molecular Docking Studies of Selected Phytoconstituents on Adenosine A2A Receptor (PDB ID: 3UZA) as Potential Anti-Parkinson’s Agents

Parkinson’s disease is a neurodegenerative disease which involves the malfunction and death of vital nerve cells in the brain, called neurons, which produce dopamine. Dopamine is a neurotransmitter that communicates with the area of the brain responsible for movement and coordination. As Parkinson’s disease progresses, the amount of dopamine production in the brain declines, leaving a person unable to control movement. Typically, natural compounds such as flavanoids have been cited in the literature for having the ability to penetrate the blood–brain barrier and halt the progression of such disorders. In this study, ten phytoconstituents were screened using molecular docking against adenosine A2A to identify potential inhibitors. Target protein of interest, Adenosine A2A receptor (PDB ID: 3UZA) was extracted from PDB database. Test drugs as well as standard drug were extracted in their 3D conformation from the PubChem in .SDF format, and docking was done using FlexX software. The docking scores of the selected photochemical were compared with levodopa as a positive control. Docking studies revealed that Baicaline has best molecular docking result (−21.6 kcal/mol) for Adenosine A2A receptor, with low toxicity as per pro Tox-II online server which indicates that the Baicalein is a potential lead to be drug candidate for Parkinson’s disease.