Unveiling the Monoamine Oxidase Inhibitory Potential of Natural Flavonoids: A Computational Approach

Flavonoids, a group of polyphenolic compounds widely present in plants, are recognised as secondary metabolites with wide range of biological activity. This study aimed to assess the potential of flavonoids to inhibit monoamine oxidase (MAO) using in silico tools. The investigation involved evaluating the physicochemical, pharmacokinetic, bioactivity, and toxicity parameters of the compounds through QikProp, Molinspiration, and Pro-Tox-II. Additionally, binding affinity against MAO-A and MAO-B was assessed by molecular docking study using Schrödinger software. The binding free energy of the complex was determined using Prime MMGBSA. The flavonoids met Lipinski’s rule of five, demonstrating favourable physicochemical properties, and making them potential drug candidates. Most compounds exhibited positive bioactivity scores and low toxicity levels. The docking study revealed that Genistein 8-C-glucoside displayed promising multi-targeting capabilities against both MAO-A and MAO-B. This data not only advances the understanding of flavonoid pharmacology, also serves as a key tool for future investigations into the diverse biological actions of these plant-derived compounds.