Theoretical calculations of a model of NOS indazole inhibitors: Interaction of aromatic compounds with Zn-porphyrins |
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| Authors: | José Elguero Ibon Alkorta Rosa M. Claramunt Concepción López Dionísia Sanz Dolores Santa María |
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| Affiliation: | 1. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain;2. Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain |
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| 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 Erel = Ei stacking–Ei 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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