Experimental and theoretical study of reversible monoamine oxidase inhibitors: structural approach of the active site of the enzyme
Experimental and theoretical physico-chemical methods were used to investigate the interaction between aryl-oxazolidinones and monoamine oxidase (MAO). Several arguments suggest that these compounds interact with the flavin adenine dinucleotide (FAD) cofactor of MAO. The calculation using ab initio molecular orbital methods of the electronic properties of flavin and befloxatone, a reversible inhibitor of MAO A, led to a description of the interaction between aryl-oxazolidinones and the cofactor of the enzyme. Structure activity relationship results revealed additional sites of interaction with the protein core of MAO A.
As a resust of this work, a model is proposed for the reversible inhibition of MAO by oxazolidinones via long distance, reversible interactions with the FAD cofactor of the enzyme.
KeywordsHigh Occupy Molecular Orbital Lower Unoccupied Molecular Orbital High Occupy Molecular Orbital Crystal Packing Lower Unoccupied Molecular Orbital
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