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  • Title: Computer modelling and visualization of active site of monoamine oxidases.
    Author: Veselovsky AV, Ivanov AS, Medvedev AE.
    Journal: Neurotoxicology; 2004 Jan; 25(1-2):37-46. PubMed ID: 14697879.
    Abstract:
    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.
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