In Silico Evaluation of a Novel Monoamine Oxidase-B Inhibitor as a Potential Therapeutic Candidate for Parkinson's Disease

Introduction:

Parkinson's disease (PD) is a progressive neurodegenerative disorder characterized by the loss of dopaminergic neurons and increased oxidative stress, leading to both motor and non-motor symptoms. Monoamine oxidase-B (MAO-B) is a validated therapeutic target because its inhibition prolongs dopamine availability and reduces oxidative damage. This study aimed to evaluate a newly designed molecule as a potential MAO-B inhibitor using computational drug discovery approaches.

Methods:

The designed molecule was evaluated by molecular docking against the MAO-B enzyme to investigate its binding mode and interactions within the catalytic site. Its docking performance was compared with several well-established MAO-B inhibitors used as reference compounds. In addition, physicochemical properties, drug-likeness, pharmacokinetic behavior, and toxicity were assessed using in silico ADMET prediction tools.

Results:

The designed molecule demonstrated a favorable binding mode within the MAO-B active site and established key interactions with residues involved in enzyme inhibition. Compared with the selected reference inhibitors, it exhibited a competitive binding profile together with encouraging predicted drug-likeness and ADMET characteristics, supporting its potential as a lead compound for further development.

Conclusions:

The computational findings suggest that the proposed molecule is a promising candidate for MAO-B inhibition in Parkinson's disease. These results provide a strong foundation for future experimental validation and structural optimization to support the development of new therapeutic agents.