Article: MOLECULAR DOCKING ANALYSIS OF JATAMANSONE WITH MONOAMINE OXIDASE-A RECEPTOR: EXPLORING ITS POTENTIAL NEUROPROTECTIVE ACTIVITY

Article Category: Original Research articles

DOI: 10.7897/2277-4343.174145

Pages: 104-108

Author: Harini Priya V *, Murugesan S, Madhavan R

Abstract: Background: Neurodegenerative and neuropsychiatric disorders are closely associated with oxidative stress, mitochondrial dysfunction, neuroinflammation, and altered monoamine neurotransmission. Monoamine Oxidase-A (MAO-A), a mitochondrial enzyme responsible for the oxidative deamination of serotonin, dopamine, and norepinephrine, contributes to neuronal damage when overactivated. Herbal phytocompounds have emerged as promising neuroprotective agents due to their multitarget actions and favourable safety profiles. Aim: To evaluate the neuroprotective potential of Jatamansone from Nardostachys jatamansi through molecular docking interaction with the MAO-A receptor. Materials and Methods: This in silico molecular docking study used the three-dimensional structure of Jatamansone obtained from the PubChem database and the crystal structure of MAO-A retrieved from the Protein Data Bank. Ligand and receptor structures were prepared and converted into PDBQT format. Molecular docking was performed using AutoDock Vina via the Webina platform. Binding affinity, docking conformations, and Root Mean Square Deviation (RMSD) values were analysed to assess interaction stability. Results: Jatamansone exhibited significant binding with the MAO-A receptor. The best docking pose showed a binding affinity of ?8.351 kcal/mol, indicating strong ligand–receptor interaction. RMSD values below 2 Å for major docking poses suggested stable and reliable binding. The interaction profile supports the potential inhibitory activity of Jatamansone against MAO-A. Conclusion: Jatamansone demonstrated promising neuroprotective potential through stable interaction with the MAO-A receptor. These findings provide computational evidence supporting its possible therapeutic role in neurodegenerative and neuropsychiatric disorders, warranting further experimental validation.

Keyword: Jatamansone, Neuroprotection, Molecular Docking, MAO-A, Phytocompound, Nardostachys jatamansi