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A Short Note on the Relationships between Electronic Structure and SNitrosoglutathione Reductase Inhibition by 3-[1-(4-carbamoylphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acids | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

A Short Note on the Relationships between Electronic Structure and SNitrosoglutathione Reductase Inhibition by 3-[1-(4-carbamoylphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acids

Author(s): Juanita Molina-Hidalgo and Juan S. Gómez-Jeria

A study of the relationship between electronic structure and S-nitrosoglutathione reductase (GSNOR) inhibition by 3-[1-(4-carbamoylphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acids was carried out. A statistically significant equation (adj-R2=0.91, F(7,17)=34.50 (p<0.000001), SD=0.15) was obtained relating the variation of GSNOR inhibitory potency with the variation of the values of a set of local atomic reactivity indices belonging to a common skeleton. Based on the analysis of the results, a partial two-dimensional inhibitory pharmacophore was built.