Multiscale simulation of monoamine oxidase catalyzed decomposition of phenylethylamine analogs

• Published in: European journal of pharmacology Vol. 817; pp. 46 - 50
• Main Authors: Oanca, Gabriel, Stare, Jernej, Vianello, Robert, Mavri, Janez
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 15.12.2017
• Subjects: Catalysis; Empirical valence bond; Models, Molecular; Molecular simulation; Monoamine oxidase; Monoamine Oxidase - metabolism; Neurotransmitters; Phenethylamines - metabolism; Phenylethylamine; QM/MM methodology; Molecular simulation; Neurotransmitters; Phenylethylamine; Monoamine oxidase; QM/MM methodology; Empirical valence bond

Phenylethylamine (PEA) is an endogenous amphetamine and its levels are increased by physical activity. As other biogenic monoamines, it is decomposed by monoamine oxidase (MAO) enzymes. The chemical mechanism of MAO, and flavoenzymes in general, is a subject of heated debate. We have previously show...