A partial least squares and principal component regression study of quinone compounds with trypanocidal activity

Molfetta, Fábio Alberto de; Bruni, Aline Thais; Rosselli, F. P.; Silva, Albérico Borges Ferreira da

doi:10.1007/s11224-006-9120-3

Cited by 23 publications

(17 citation statements)

References 22 publications

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“…The most stable geometries obtained by this process were further optimized at Hatree-Fock level (HF/6-31G) followed by Density Functional Theory level (B3LYP/6-31G), using Gaussian 03 [29]. The DFT/B3LYP functional have been chosen because it is known from literature that this method leads to quite satisfactory results for the analysis of geometries and energies [7,30]. The electronic descriptors were obtained after the final optimization.…”

Section: Methodsmentioning

confidence: 99%

Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Melo

Martins²,

Jorge

et al. 2010

European Journal of Medicinal Chemistry

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Section: Methodsmentioning

confidence: 99%

Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Melo

Martins²,

Jorge

et al. 2010

European Journal of Medicinal Chemistry

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“…The B3LYP functional was chosen because it leads to quite satisfactory results for the analysis of geometries and energies. 38,39 Besides, the balanced basis set Def2-TZVPP was chosen because it produces similar errors along all the elements from the periodic table. 40 Using the optimized geometry, 3D descriptors were calculated in Pentacle software.…”

Section: D-qsar Studymentioning

confidence: 99%

Synthesis of Nerol Derivatives Containing a 1,2,3-Triazole Moiety and Evaluation of Their Activities against Cancer Cell Lines

Teixeira¹,

Silva²,

Siqueira³

et al. 2018

J. Braz. Chem. Soc.

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In the present investigation, a collection of twenty two nerol derivatives, containing 1,2,3-triazolic appendages, was synthesized and screened in vitro for their cytotoxic activity against HL60, Nalm6, and Jurkat human leukemia cells as well as against B16F10 (melanoma cell line). In most cases, derivatives were able to reduce cell viability. The most potent compound (Z)-4-(((3,7-dimethylocta-2,6-dien-1-yl)oxy)methyl)-1-(4-(trifluoromethoxy)benzyl)-1H-1,2,3 triazole showed antiproliferative activity against Jurkat cells and reduced B16F10 cell migration. Physicochemical properties of the compounds were calculated in order to evaluate their potential for drug development. Most of the evaluated physicochemical parameters seemed to be favorable for drug development. In addition, for a better understanding of the biological activity results, 3D quantitative structure-activity relationship (QSAR) studies were carried out. 3D-QSAR studies indicate that the anticancer activities observed for the cell lines HL60 and Jurkat may occur by a similar mechanism of action and the same was found for the Nalm6 and B16F10 cell lines.

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“…In the next study, Molfetta et al [34] studied 19 quinones with trypanocidal activity against Trypanosoma cruzi, a microorganism which causes a parasitic infection known as Chagas disease. As trypanocidal activity is related to their first cathodic potential (Ep c1 ) [35], the Partial Least Squares (PLS) and Principal Component Regression (PCR) methods were used to determine the relation between descriptors and the Ep c1 .…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

Ponikvar

Liebman

2008

Struct Chem

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In this study, we relate the contents of the journal Structural Chemistry for the calendar year 2007 and thermochemistry. The year's articles were briefly summarized and a thermochemical comment written to supplement them. Frequently questions were asked and future research was suggested.Keywords Structural Chemistry Á Thermochemistry Á Thermodynamics Á Enthalpy of formation Á Enthalpy of phase change Á Enthalpy of reaction As practiced disciplines, structural chemistry and thermochemistry are very often unrelated. In this study, these disciplines are linked as relations are explicitly made using the contents of the journal Structural Chemistry (Vol. 18) for the calendar year 2007 as a scaffold for our analysis, for our selected articles in the discipline of structural chemistry. These studies have been reviewed by us, where we give them a thermochemical flavor. While this commentary is most generally written in terms of brief summaries of literature papers involving enthalpies of formation and/or reaction, not uncommonly we raise questions and even suggest possible future research. We are not, however, going to give a thermochemical slant on book reviews, honorary dedications, and obituaries although these works will be cited in our text.As such, this article is a sequel to our earlier related reviews of Structural Chemistry for the calendar years 2000 through 2004 [1-5]. Reviews for 2005 and 2006 are currently being prepared. Issue 1In the first article in the first issue of Structural Chemistry for 2007, Hargittai [6] asserted that while research is currently usually carried out in big groups, the most important ideas, observations and discoveries still belong to individuals who have to bring down dogmas or open entirely new areas in science. This may bring solace to the thermochemical community in which research groups are generally small, and the number of new practitioners sadly few.In the past decade, the crystal engineering of multidimensional arrays and networks containing metal ions has achieved considerable progress because of the increased interest in the potential utility of these compounds as zeolite-like materials [7-11], catalysts [12], or magnetic materials [13][14][15]. The thermochemistry of these species is complicated by their inherent complexity: however, estimation approaches of their key thermochemical quantities are increasingly reliable [16]. In the second article of this issue, by Wang et al. [17], the versatility of malonate dianion as a ligand for the construction of extended networks with different topologies dependent on the coordination geometry of the metal ion was discussed. The synthesis and structure of a novel malonate-bridged copper(II) compound in which copper(II) ions have two different coordination environments in a novel three-dimensional (3D) network was described. Metal malonates have been studied from a

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A partial least squares and principal component regression study of quinone compounds with trypanocidal activity

Cited by 23 publications

References 22 publications

Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Synthesis of Nerol Derivatives Containing a 1,2,3-Triazole Moiety and Evaluation of Their Activities against Cancer Cell Lines

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

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