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Title: A QSAR study on a series of simplified digitalis-like compounds acting on Na+,K+-ATPase
Authors: Seelam, Jyostna
Satuluri, V S A Kumar
Gupta, S P
Anwer, Zaihra
Keywords: Quantitative structure-activity relationship;Na+;K+-ATPase inhibitors;Perhydroindenes;Cardiotonic agents
Issue Date: Jun-2011
Publisher: NISCAIR-CSIR, India
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.
Page(s): 158-163
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJBB Vol.48(3) [June 2011]

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