Computer Modelling and Visualization of Active Site of Monoamine Oxidases

In spite of significant progress in MAO research culminating in the crystallization of the MAO B, many structure–functional aspects of these enzymes still require better characterization. Computer modelling of the substrate/inhibitory binding region of the active site includes consensus overlay of s...

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Bibliographic Details
Published in:Neurotoxicology (Park Forest South) 2004, Vol.25 (1), p.37-46
Main Authors: Veselovsky, Alexander V, Ivanov, Alexey S, Medvedev, Alexei E
Format: Article
Language:English
Subjects:
Animals
Binding Sites - physiology
Computer modelling
Computer Simulation
Humans
Models, Chemical
Monoamine oxidase
Monoamine Oxidase - chemistry
Monoamine Oxidase - metabolism
monoamine oxidase inhibitors
Visualization
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Summary:In spite of significant progress in MAO research culminating in the crystallization of the MAO B, many structure–functional aspects of these enzymes still require better characterization. Computer modelling of the substrate/inhibitory binding region of the active site includes consensus overlay of several series of fully reversible and/or tightly bound inhibitors onto a rigid referent inhibitor(s). The shape of resultant mould obviously reflects spatial characteristic features of the substrate/inhibitor binding region. The comparison of the active site mould of MAO B with its crystal structure revealed correctness of this approach. The resultant moulds may be effectively used for virtual screening of molecular databases for new lead-structures. Using this approach we have found several selective MAO A inhibitors in databases and these compounds have never been tested for MAO inhibitory activity.
ISSN:0161-813X
1872-9711
DOI:10.1016/S0161-813X(03)00087-1