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  • Title: Theoretical calculations of a model of NOS indazole inhibitors: interaction of aromatic compounds with Zn-porphyrins.
    Author: Elguero J, Alkorta I, Claramunt RM, López C, Sanz D, María DS.
    Journal: Bioorg Med Chem; 2009 Dec 01; 17(23):8027-31. PubMed ID: 19857970.
    Abstract:
    We report a theoretical approach, at the M05-2x/6-311+G(d) level, to explain the affinity of indazoles for nitric oxide synthases using a simplified model of porphyrin. The theoretical E(rel)=E(i) stacking-E(i) apical values correlate with the experimental inhibition percents allowing to predict that 3,7-dinitro-1H-indazole should be a good NOS inhibitor.
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