Theoretical calculations of a model of NOS indazole inhibitors: interaction of aromatic compounds with Zn-porphyrins.
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.
Elguero
José
J
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain. iqmbe17@iqm.csic.es
Alkorta
Ibon
I
Claramunt
Rosa M
RM
López
Concepción
C
Sanz
Dionísia
D
María
Dolores Santa
DS
D004791:Enzyme Inhibitors / Q000494:pharmacology*; D007191:Indazoles / Q000494:pharmacology*; D008665:Metalloporphyrins / Q000037:antagonists & inhibitors / Q000378:metabolism*; D008958:Models, Molecular; D019001:Nitric Oxide Synthase / Q000037:antagonists & inhibitors / Q000378:metabolism*; D011789:Quantum Theory
D004791:Enzyme Inhibitors; D007191:Indazoles; D008665:Metalloporphyrins; C017802:zinc hematoporphyrin; D019001:Nitric Oxide Synthase