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SAR pathway comprising representative trimethyl-9-deazaxanthine derivatives with different substituents. Green/yellow nodes represent compounds of low/high dual binding desirability. Nodes are colour-coded and positioned in the graph according to the compound´s dual binding desirability (values provided in the scale bar). The molecular structures and the MAO-B IC50/A2AAR Ki(DDUAL) values of the caffeine derivatives represented by individual nodes in the SAR pathway are provided.

SAR pathway comprising representative trimethyl-9-deazaxanthine derivatives with different substituents. Green/yellow nodes represent compounds of low/high dual binding desirability. Nodes are colour-coded and positioned in the graph according to the compound´s dual binding desirability (values provided in the scale bar). The molecular structures and the MAO-B IC50/A2AAR Ki(DDUAL) values of the caffeine derivatives represented by individual nodes in the SAR pathway are provided.

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... On the other hand, para-substitution of the styryl substituent with lipophilic, electron withdrawing groups, such as halogens or trifluoromethyl seems to induce a significant improvement of the binding affinity over both targets. Additionally, a SAR pathway analysis comprising representative caffeine derivatives in terms of spacer diversity (see Fig. 4) uncovered a critical role of ethenyl spacers in caffeine derivatives as dual MAO-B/A 2A AR binders [38]. Finally, the effect of substituents over trimethyl-9-deazaxanthine derivatives was also analyzed by resorting to the SAR pathway analysis (see Fig. 5). It allowed to confirm the favourable effect of styryl substituents with ...