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ISSN 2063-5346
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MOLECULAR DOCKING STUDIES OF 2-AMINO-4,6- DISUBSTITUTED PYRIDINE-3-CARBONITRILES AGAINST MONOAMINE OXIDASE -B AS POTENTIAL ANTI PARKINSONIAN AGENTS

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Vijaya Kishore Kanakaraju, Sk. Abdul Rahaman, Ravi Chandra Sekhara Reddy Danduga
» doi: 10.31838/ecb/2023.12.6.236

Abstract

Introduction: Parkinson’s disease has become one of most worried diseases in the recent days. All the Monoamine oxidase - B inhibitors (MAO-B) were known to exhibit anti Parkinsonian activity. In the present study various 2-Amino-4,6-Disubstituted Pyridine-3-Carbonitriles or 2-amino 3-cyano pyridines were designed and docked against MAO-B enzyme for antiparkinsonian activity. The ligands were compared with that of the standard MAO-B inhibitors like Safinamide, Selegiline and Rasagiline. Materials and methods: Ligands were drawn initially with Chemsketch software in .mol format and then converted to .pdb format using Avogadro software. Molecular docking studies were carried out by using iGEMDOCK software and finally visualized by using Discovery Studio Visualizer. Results and discussion: Almost all the compounds have shown better binding affinity towards MAO-B enzyme. Most of the ligands have shown better binding energies than that of the standard MAO-B inhibitor like Safinamide (-107.62 kcal/mol), Selegiline (-79.69 kcal/mol) and Rasagiline (-76.03 kcal/mol). Compounds C38 (-126.21 kcal/mol) and C94 (-124.75 kcal/mol) were the top compounds which has better binding energies than that of the standard MAO-B inhibitors and selected for visualization. Conclusion: 2-Amino-4,6-Disubstituted Pyridine-3-Carbonitriles were having better binding affinity to MAO-B enzyme than that of the standard inhibitors and can become potential drugs for the treatment of Parkinson’s disease.

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