Publication: The correlation between electronic structure and antimalarial activity of tetrahydropyridines
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Date
Advisor
Coadvisor
Graduate program
Undergraduate course
Journal Title
Journal ISSN
Volume Title
Publisher
Soc Brasileira Quimica
Type
Article
Access right
Acesso aberto
Abstract
In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal component analyses, and linear discriminant analyses were employed to evaluate possible correlations between quantum-mechanical descriptors and pharmacological activity. The results obtained provide useful information on the position of active sites of tetrahydropyridines and identify some specific features associated with active derivatives. Based on these findings, simple substitution rules are proposed for designing more efficient tetrahydropyridine derivatives.
Description
Keywords
Antimalarials, Tetrahydropyridines, Electronic structure, Molecular modeling, Quantitative structure-activity relationship
Language
English
Citation
Journal Of The Brazilian Chemical Society, v. 26, n. 2, p. 255-265, 2015.
