Molecular Docking Studies of Substituted Aromatic N-(3-chloro-4-fluorophenyl)-1- phenylmethanimine Derivatives against Monoamine Oxidase-B as Potential Anti-parkinsonian Agents

Abstract

Introduction: In recent times, Parkinson’s disease has been considered a major problem in most of the men than
women. The monoamine oxidase-B (MAO-B) inhibitors show anti-Parkinsonian activity. This study describes a range
of substituted aromatic N-(3-chloro-4-fluorophenyl)-1-phenylmethanimine derivatives that have been designed and
docked against the MAO-B enzyme to evaluate their potential anti-Parkinson’s agents. Comparison was made between
the ligands and common MAO-B inhibitors such as selegiline, rasagiline, and safinamide. Materials and Methods: First,
with the help of Chemsketch software, the ligands were drawn and saved in.mol format, and they were converted
to .pdb format using Avogadro software. iGEMDOCK software was used to perform molecular docking studies and
docked compounds were visualized through BIOVIA Discovery Studio Visualizer. Results and Discussion: Most
of the substances were found to have enhanced MAO-B enzyme binding affinities. The majority of the ligands have
demonstrated greater binding energies when compared with the standard MAO-B inhibitors, such as safinamide (−102.64
K.cal/mol), selegiline (−74.38 K.cal/mol), and rasagiline (−72.76 K.cal/mol). Compounds C23 (−120.20 K.cal/mol)
and C33 (−116.97 K.cal/mol) were found to have superior binding energies compared to the standard MAO-B inhibitors
and so were chosen for visualization. Conclusion: Derivatives of substituted aromatic N-(3-chloro-4-fluorophenyl)-1-
phenylmethanimine showed a higher binding affinity toward the MAO-B enzyme than standard inhibitors, suggesting
that they might be considered for the treatment of Parkinson’s disorder.