IN-SILICO MOLECULAR DOCKING INSIGHTS OF BIO ACTIVE COMPOUNDS OF GENUS MOMORDICA AND NOVEL SYNTHETIC ANTI –PARKINSON’S DRUG: A PROMISING LEAD IN THE QUEST FOR MAO-B INHIBITORS

Discovering Novel MAO-B inhibitors is promising therapeutic strategy for Parkinson’s disease. The pharmacological effects of MAO-B inhibitor showed significant neuro-protection and improved motor function and reduced oxidative stress marker. In-silico molecular docking simulation to investigate the interaction between target protein (MAO-B Inhibitors) and revealing promising hits with high binding affinity and favorable interactions. Molecular docking and binding affinity were analyzed between protein MAO-B inhibitor with selected bioactive compounds and Synthetic drugs in order to find the most potential inhibitor against the target. Thus, the objective of this research can provide an insight comparision based prediction towards some bioactive compounds in Genus momordica species (folic acid, momordicin, Balsaminol-A, Karavilagenin-C, Beta carotene) and few synthetic drugs (Opicapone, Apomorphine, Selegiline, Rasagiline, Ladostigil Zonisamide, Safinamide, NSAID, RG-2833 (gene therapy drug) against MOA-B Inhibitors performed using Pubchem, ProteinDataBank, Biovia discovery studio and PyRx. This research focuses on docking between the potential bioactive compounds shows strong affinity towards the targeted MOA-B inhibitor protein to treat parkinson’s diseases compared to synthetic drugs. This study shows the Folicacid binding score (-10.9 kcal/mol) indicate stronger binding affinity compare to novel synthetic anti-parkinson’s drugs. It concluded that Folic acid is a neutragenomic potential to ‘tame’ MAO-B activity and prevent neurodegeneration in brain.