Molecular Docking Investigation of Propolis-Derived Natural Compounds as Potential Monoamine Oxidase B Inhibitors for Parkinson’s Disease Therapy

In the present study, an integrated in silico approach was employed to explore the propolis-derived compounds as potential monoamine oxidase B (MAO-B) inhibitors for the treatment of Parkinson’s disease (PD). Molecular docking was used to study the binding affinity and the interaction profiles of the propolis constituents in the active site of MAO-B, while ADMET analysis was performed to evaluate their pharmacokinetic and drug-likeness properties. Multi-step screening of the compounds resulted in the identification of four lead compounds (Macarangin, Calycosin, Formononetin, and Daidzein) with favorable binding energy and strong interactions with the key catalytic residues of the enzyme. Comparative analysis showed that the compounds exhibit higher binding affinities compared to the clinically approved MAO-B inhibitors, selegiline and rasagiline. Formononetin and Daidzein among the hits showed the most promising pharmacological profiles, such as high gastrointestinal absorption, predicted blood–brain barrier permeability, acceptable toxicity, and drug-likeness compliance. Taken together, the results suggest Formononetin and Daidzein as promising natural scaffolds for MAO-B inhibition and encourage their further exploration by molecular dynamics (MD) simulations and experimental validation as possible anti-Parkinson’s agents.

کلیدواژه ها:

Parkinsons disease ، Monoamine oxidase B ، propolis ، Molecular docking