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The chemotherapy of chagas' disease: an overview.
The review presents: a) a brief description of the disease; b) a summary of the most important metabolic targets so far identified in Trypanosome cruzi (T. cruzi) along with corresponding inhibitorExpand
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Assaying phenothiazine derivatives as trypanothione reductase and glutathione reductase inhibitors by theoretical docking and molecular dynamics studies.
A theoretical docking study, conducted on a sample of previously reported phenothiazine derivatives, at the binding sites of Trypanosoma cruzi trypanothione reductase (TR) and human erythrocyteExpand
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Synthesis and anti-trypanosomal activity of novel 5-nitro-2-furaldehyde and 5-nitrothiophene-2-carboxaldehyde semicarbazone derivatives.
Several novel semicarbazones derivatives were prepared from 5-nitro-2-furaldehyde or 5-nitrothiophene-2-carboxaldehyde, and tested in vitro as potential anti-trypanosomal agents. The compounds wereExpand
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Synthesis and antitrypanosomal evaluation of E-isomers of 5-nitro-2-furaldehyde and 5-nitrothiophene-2-carboxaldehyde semicarbazone derivatives. structure-activity relationships.
Several novel semicarbazone derivatives were prepared from 5-nitro-2-furaldehyde or 5-nitrothiophene-2-carboxaldehyde and semicarbazides bearing a spermidine-mimetic moiety. All derivatives presentedExpand
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Study of the time-course of cis/trans (Z/E) isomerization of lycopene, phytoene, and phytofluene from tomato.
In this study we investigated the formation of isomers of lycopene, phytoene, and phytofluene from tomato and their theoretical energy. The results indicated that certain (Z)-isomers are favoredExpand
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Computer assisted simulations and molecular graphics methods in molecular design. 1. Theory and applications to enzyme active-site directed drug design
A survey is presented of model building techniques, computer-assisted molecular dynamics simulations and a new theory of enzyme catalysis. Some aspects of the theoretical formalism are given. EnzymeExpand
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Modelling a 3D structure for EgDf1 from shape Echinococcus granulosus: putative epitopes, phosphorylation motifs and ligand
TLDR
EgDf1 is a developmentally regulated protein from the parasite Echinococcus granulosus related to a family of hydrophobic ligand binding proteins. Expand
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A molecular dynamics study of glutathione reductase
A 200 ps molecular dynamics trajectory for the 8634 atoms corresponding to the enzyme glutathione reductase were calculated with the GROMOS program. This enzyme is formed by two identical subunits,Expand
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Computer assisted design of potentially active anti-trypanosomal compounds
Abstract A computer assisted molecular modeling was used to design molecules having a shape complementary to the active site of glutathione reductase (GR) and trypanothione reductase (TR). TheExpand
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