Discovery of Potent Analogue of Isoflavone Genistein as Monoamine Oxidase-B Inhibitors by In-silico Approach
Abstract
Aim and Objectives: The aim of this research study is to find the MAO-B inhibitors for the treatment of Parkinson’s disease using in-silico approaches. Background: Parkinson’s disease (PD) is a degenerative disorder of CNS, characterized by cerebral depletion of dopamine (DA), Monoamine oxidases (MAO) carry out the oxidative deamination of monoamines like DA. Hence, one of the approaches to delay the depletion of DA is to inhibit its oxidative deamination. Material and methods: Genistein, a potent inhibitor of MAO-B was selected form literature and a library of 40% similar compounds was downloaded using ZINC databases. The binding potency (ΔG) of generated library of 30 compounds was analyzed by docking using AutoDock-Vina. The results were compared with both the parent and the standards Luteolin and Selegiline. The top 7 compounds with excellent binding energies were further investigated for drug-likeness physico-chemical, pharmacokinetics and toxicological parameters via SwissADME. Results: It was observed that ΔG values of almost all the compounds were better than parent Genistein and seligiline and 7 compounds demonstrated binding energies better than and equal to the Luteolin, among them, compound 15 showed the least ΔG of -10 Kcal/mol. The selected compounds were also qualified for all drug-likeness, physicochemical, pharmacokinetics, and toxicological parameters. Conclusion: The in-silico findings concluded that all selected compounds had the potential to interact…
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