Journal ArticleDOI
A partial least squares regression study with antioxidant flavonoid compounds
Karen C. Weber,Káthia Maria Honório,Aline Thaís Bruni,Adriano D. Andricopulo,Albérico B. F. da Silva +4 more
TLDR
In this paper, the quantitative structure-activity relationship of a set of 19 flavonoid compounds presenting antioxidant activity was studied by means of PLS (Partial Least Squares) regression.Abstract:
The quantitative structure-activity relationship of a set of 19 flavonoid compounds presenting antioxidant activity was studied by means of PLS (Partial Least Squares) regression. The optimization of the structures and calculation of electronic properties were done by using the semiempirical method AM1. A reliable model (r
2=0.806 and q
2=0.730) was obtained and from this model it was possible to consider some aspects of the structure of the flavonoid compounds studied that are related with their free radical scavenging ability. The quality of the PLS model obtained in this work indicates that it can be used in order to design new flavonoid compounds that present ability to scavenge free radicals.read more
Citations
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Machine learning techniques and drug design.
Jadson Castro Gertrudes,Vinícius Gonçalves Maltarollo,Ricardo Silva,Patrícia R. Oliveira,Káthia Maria Honório,A. B. F. da Silva +5 more
TL;DR: A critical point of view on the main MLT shows their potential ability as a valuable tool in drug design and shows that MLT have significant advantages.
Journal ArticleDOI
Computational Studies of Free Radical-Scavenging Properties of Phenolic Compounds.
TL;DR: This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade.
Journal ArticleDOI
SAR, QSAR and docking of anticancer flavonoids and variants: a review
Luciana Scotti,Francisco Jaime Bezerra Mendonça Junior,Diogo Rodrigo Magalhães Moreira,Marcelo Sobral da Silva,Ivan da Rocha Pitta,Marcus Tullius Scotti +5 more
TL;DR: The most important examples of virtual screening determined for anticancer flavonoids are tabulated and the structural determinants are highlighted and highlighted.
Journal ArticleDOI
Electrochemical quantification of the structure/antioxidant activity relationship of flavonoids
TL;DR: In this paper, eight samples of flavonoids from three distinct groups were evaluated and showed the following antioxidant hierarchy: morin > kaempferol ≅ quercetin > fisetin, apigenin > luteolin > catechin > chrysin.
Journal ArticleDOI
Advances in quantitative structure-activity relationship models of antioxidants.
Kunal Roy,Indrani Mitra +1 more
TL;DR: In this article, the authors present the current knowledge about QSAR studies of diverse groups of molecules with free radical scavenging activity, which can help to understand the proper mechanism underlying the interaction between the free radicals and antioxidant molecules.
References
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Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
TL;DR: In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.
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Structure-antioxidant activity relationships of flavonoids and phenolic acids
TL;DR: The factors underlying the influence of the different classes of polyphenols in enhancing their resistance to oxidation are discussed and support the contention that the partition coefficients of the flavonoids as well as their rates of reaction with the relevant radicals define the antioxidant activities in the lipophilic phase.
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PLS-regression: a basic tool of chemometrics
TL;DR: PLS-regression (PLSR) as mentioned in this paper is the PLS approach in its simplest, and in chemistry and technology, most used form (two-block predictive PLS) is a method for relating two data matrices, X and Y, by a linear multivariate model.
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Dietary antioxidant flavonoids and risk of coronary heart disease: the Zutphen Elderly Study.
TL;DR: Flavonoids in regularly consumed foods may reduce the risk of death from coronary heart disease in elderly men and showed an inverse relation with incidence of myocardial infarction.
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Flavonoids as Antioxidants
TL;DR: This review presents the current knowledge on structural aspects and in vitro antioxidant capacity of most common flavonoids as well as in vivo antioxidant activity and effects on endogenous antioxidants.