Quantitative Structure-Activity Relationship and Complex Network Approach to Monoamine Oxidase A and B Inhibitors.

[摘要]：The work provides a new model for the prediction of the MAO-A and -B inhibitor activity by the use of combined complex networks and QSAR methodologies. On the basis of the obtained model, the authors prepd. and assayed 33 coumarin derivs., and the theor. prediction was compared with the exptl. activity data. The model correctly predicted 27 compds., and most of the active derivs. showed IC50 values in the mM-nM range against both the MAO-A and MAO-B isoforms. Compd. (I) shows the same MAO-A inhibitory activity (IC50 = 7.2 nM), as clorgyline used as a ref. inhibitor and has the highest MAO-A specificity (1000-fold higher compared to MAO-B). On the other hand, compds. (II, IC50 = 1.2 nM) and (III, IC50 = 1.5 nM) show higher activity than selegiline (IC50 = 19.6 nM) and high MAO-B selectivity with 100-fold and 1600-fold inhibition levels, with respect to the MAO-A isoform.

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