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

Year: 2024
Type: article
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.
DOI: 10.22377/ajp.v18i3.5640
Language: English
Subfield: Drug Discovery
Open Access status: diamond
OpenAlex ID: W4403773009
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