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.
Publication types
-
Research Support, Non-U.S. Gov't
MeSH terms
-
Enzyme Inhibitors / pharmacology*
-
Indazoles / pharmacology*
-
Metalloporphyrins / antagonists & inhibitors
-
Metalloporphyrins / metabolism*
-
Models, Molecular*
-
Nitric Oxide Synthase / antagonists & inhibitors
-
Nitric Oxide Synthase / metabolism*
-
Quantum Theory
Substances
-
Enzyme Inhibitors
-
Indazoles
-
Metalloporphyrins
-
zinc hematoporphyrin
-
Nitric Oxide Synthase