Journal ArticleDOI
A structure–activity relationship study of quinone compounds with trypanocidal activity
TLDR
The prediction study was done with a set of three new compounds by using the PCA, HCA, SDA, KNN and SIMCA methods and two of them were predicted as active against the Trypanosoma cruzi.About:
This article is published in European Journal of Medicinal Chemistry.The article was published on 2005-04-01. It has received 53 citations till now.read more
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Natural and synthetic naphthoquinones active against Trypanosoma cruzi: an initial step towards new drugs for Chagas disease
TL;DR: This review summarizes the mechanism of action and structure-activity relationships of the quinone derivatives, including some theoretical calculations that discuss the correlation of stereo electronic properties with the trypanocidal activity.
Journal ArticleDOI
Trypanocidal, leishmanicidal and antifungal potential from marine red alga Bostrychia tenella J. Agardh (Rhodomelaceae, Ceramiales)
Rafael de Felício,Sérgio de Albuquerque,Maria Claudia Marx Young,Nair S. Yokoya,Hosana Maria Debonsi +4 more
TL;DR: The biological activity and identification of compounds by GC/MS for the marine red alga B. tenella for the first time are reported and volatile compounds found in marine algae are identified as fatty acids, low molecular mass hydrocarbons, esters and steroids.
Targets and Patented Drugs for Chemotherapy of Chagas Disease
TL;DR: This review summarizes antichagasic agents obtained based on i) target metabolic biochemical pathways or parasite specific enzymes, ii) natural products and its derivatives, iii) design and synthesis of lead compounds.
Journal ArticleDOI
Trypanocidal agents with low cytotoxicity to mammalian cell line: a comparison of the theoretical and biological features of lapachone derivatives.
Vitor F. Ferreira,Alessandra Jorqueira,Alessandra Mendonça Teles de Souza,Milton N. da Silva,Maria Cecília B. V. de Souza,Robson M. Gouvêa,Carlos Rangel Rodrigues,Antonio V. Pinto,Helena Carla Castro,Dilvani Oliveira Santos,Humberto P. Araújo,Saulo Cabral Bourguignon +11 more
TL;DR: The biological and theoretical profile of several oxyran derivatives of lapachone showed that the oxyrans tested act as trypanocidal agents against Trypanosoma cruzi with minimal cytotoxicity in the VERO cell line compared to naphthoquinones.
Journal ArticleDOI
An insight on targets and patented drugs for chemotherapy of Chagas disease.
Vilma G. Duschak,Alicia S. Couto +1 more
TL;DR: In this paper, a review summarizes antichagasic agents obtained based on target metabolic biochemical pathways or parasite specific enzymes, natural products and its derivatives, and design and synthesis of lead compounds.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Book
Applied Multivariate Statistical Analysis
R. A. Johnson,Dean W. Wichern +1 more
TL;DR: In this article, the authors present an overview of the basic concepts of multivariate analysis, including matrix algebra and random vectors, as well as a strategy for analyzing multivariate models.
Journal ArticleDOI
Applied Multivariate Statistical Analysis.
TL;DR: In this article, the authors present an overview of the basic concepts of multivariate analysis, including matrix algebra and random vectors, as well as a strategy for analyzing multivariate models.
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