DOPA DECARBOXYLASE INHIBITION BY CHLOROGENIC ACID: EXPLORING THE POTENTIAL OF A NATURAL PRODUCT

• DOI: https://doi.org/10.22533/at.ed.813542510073

• Palavras-chave: Dopa decarboxylase inhibition; Isochlorogenic acid; Chlorogenic acid; Molecular docking; Parkinson’s disease; Natural polyphenols.

• Keywords: Dopa decarboxylase inhibition; Isochlorogenic acid; Chlorogenic acid; Molecular docking; Parkinson’s disease; Natural polyphenols.

• Abstract: Dopa decarboxylase is a key enzyme in the synthesis of neurotransmitters such as dopamine and is directly implicated in the pathophysiology of Parkinson's disease. In this study, a molecular docking analysis was performed to evaluate the inhibitory potential of isochlorogenic acid compared to other natural compounds, including caffeic acid, chlorogenic acid, quinic acid, and caffeine, as well as the known inhibitor carbidopa. Isochlorogenic acid displayed the highest binding affinity (-8.9 kcal/mol), surpassing even carbidopa (-7.1 kcal/mol). Chlorogenic acid also showed strong affinity (-8.0 kcal/mol), while quinic acid had the lowest (-5.7 kcal/mol). Isochlorogenic acid formed numerous hydrogen bonds and hydrophobic interactions with residues critical to the enzyme's catalytic function, such as HIS192, SER194, and LYS303. These results suggest that isochlorogenic acid may act as a potent competitive inhibitor of Dopa decarboxylase and holds promise for further investigation as a therapeutic agent in the treatment of Parkinson’s disease.