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Elsevier, Bioorganic and Medicinal Chemistry, 23(17), p. 8027-8031

DOI: 10.1016/j.bmc.2009.10.006

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Theoretical calculations of a model of NOS indazole inhibitors: Interaction of aromatic compounds with Zn-porphyrins

Journal article published in 2009 by José Elguero, Ibon Alkorta, Rosa M. Claramunt, Concepción López, Dionísia Sanz ORCID, Dolores Santa María
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This paper is available in a repository.

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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 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.