A QSAR study on a series of simplified digitalis-like compounds acting on Na+,K+-ATPase
Indian J Biochem Biophys
;
2011 June; 48(3): 158-163
Article
Dans Anglais
| IMSEAR
| ID: sea-135314
ABSTRACT
Among the cardiotonics (agents against congestive heart failure), the most important group is of the digitalis cardiac glycosides, but since these compounds suffer from a low therapeutic index, attention has been paid to investigating safer cardiotonic agents through the inhibition of Na+,K+-ATPase, the mechanism by which the digitalis cardiac glycosides elicit their action. Recently, a series of perhydroindenes were studied for their Na+,K+-ATPase inhibition activity. We report here a QSAR study on them to investigate the physicochemical and structural properties of the molecules that govern their activity in order to rationalize the structural modification to have more potent drugs. A multiple regression analysis reveals a significant correlation between the Na+,K+-ATPase inhibition activity of the compounds and Kier’s first order valence molecular connectivity index of their R5-substituents and some indicator parameters, suggesting that the R5-substituents of the compounds containing atoms with low valence and high saturation and the R1-substituents having =N−O− moiety will be conducive to the activity.
Texte intégral:
Disponible
Indice:
IMSEAR (Asie du Sud-Est)
Sujet Principal:
Cardiotoniques
/
Analyse de régression
/
Sodium-Potassium-Exchanging ATPase
/
Relation quantitative structure-activité
/
Digitalis
/
Glucosides digitaliques
/
Antienzymes
Type d'étude:
Etude diagnostique
langue:
Anglais
Texte intégral:
Indian J Biochem Biophys
Année:
2011
Type:
Article
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