Structural Properties of Monoamine Oxidase B Complexed with Adrenaline in the Deamination Reaction: A Theoretical Study

Monoamine Oxidase B (MAO B) is a flavoenzyme that regulates and oxidizes monoamine neurotransmitters such as adrenaline, noradrenaline dopamine. The oxidation reaction also produces hydrogen peroxide can be harmful to dopaminergic neurons leading neurological disorders Alzheimer’s disease Parkinson’s disease. MAO inhibitor consequently used for preventing those disorders. structural details insight into the mechanism of are vital design specific inhibitors. A theoretical study explain states in molecular level. In this work, deamination adrenaline by was carried out gain molecular-level via ONIOM technique at M062X/6–31+G(d,p):PM6 level theory. According calculation results, there 4 key active site residues which Leu171, Phe343, Tyr398 Tyr435. Residues bind hydrophobic interactions Phe343 while Tyr435 binds bond. Additionally, NBO analysis suggests hybrid between hydride transfer polar nucleophilic characters. HIGHLIGHTS properties along have been revealed Key designing more inhibitors identified mixture GRAPHICAL ABSTRACT