alexa Abstract | Molecular Descriptors in Modelling the Tumour Necrosis Factor-? Converting Enzyme Inhibition Activity of Novel Tartrate-Based Analogues

Indian Journal of Pharmaceutical Sciences
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Research Paper Open Access

Abstract

The tumour necrosis factor-α converting enzyme inhibition activity of a series comprising of novel tartrate-based analogues has been quantitatively analysed in terms of molecular descriptors. The statistically validated quantitative structure-activity relationship models provided rationales to explain the inhibition activity of these congeners. The descriptors identified through combinatorial protocol in multiple linear regression analysis have highlighted the role of Moran autocorrelation of lag 7, weighted by atomic van der Waals volume, presence of both prime and nonprime amide carbonyl oxygen in the tartrate moiety and occurrence of five membered ring bearing substituents at varying sites. A few potential novel tartrate-based analogues have been suggested for further investigation.

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Author(s): P Singh

Keywords

Combinatorial protocol in multiple linear regression analysis, inhibitors of tumour necrosis factor-α converting enzyme, molecular descriptors, novel tartrate-based compounds, quantitative structure-activity relationship

 
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