Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation

Abstract

ABSTRACT

Caracterização Filogenética Da Família Multigênica Da H+ -Atpase De Membrana Plasmática Em Monocotiledôneas Da Ordem Poales

“…showed by the red arrow/star situed in Figure 3. The results from ANOLEA (MELO, 1998), and for GROMOS BERENDSEN, 1990), were generally negative values, revealing a model with stable energy, and negative values for majority of the residues, corroborating with the results showed by Hamid (2013), Maia and Nadvorny (2014). The generated and validated theoretical model had the atomic coordinate considerated satisfactory for it native structure and appropriated for Docking test.…”

“…2005) some residues as glycine and proline has predictable and distinct distribution on the Ramachandran plot, as they present different stereochemical patterns. The stereochemical quality was accessed considering the Laskowski (2012) critters, the Ramachandran plot showed 95.4% of the residues (black squares and triangles) in regions that were more favorable (red), 4.1% in allowed regions (yellow), 0.5% in generously allowed regions (cream) and 0.0% in regions (white) as shown inFigure 2, a model validation results byMaia and Nadvorny (2014) had 100.0% of the residues in allowed regions.…”

Introduction to Bioinformatics

“…Quality mean for 6 parameters Z-score (Qmean6) was between 1 and 2 and considered appropriated, meaning that the evaluation of the theoretical native structure protein in comparison with experimental models of the similar size (residues) in databanks had it stereochemical and atom parameters average considered good, showed by the red arrow/star situed in Figure 3. The results from ANOLEA (MELO, 1998), and for GROMOS (van GUNSTEREN; BERENDSEN, 1990), were generally negative values, revealing a model with stable energy, and negative values for majority of the residues, corroborating with the results showed by Hamid (2013), Maia and Nadvorny (2014). The generated and validated theoretical model had the atomic coordinate considerated satisfactory for it native structure and appropriated for Docking test.…”

“…According to Laskowski (1993Laskowski ( , 2012, a reliable predicted model are supposed to display over 90% of residues in core regions of Ramachandran plot (A, B and L), for Ho (2005) some residues as glycine and proline has predictable and distinct distribution on the Ramachandran plot, as they present different stereochemical patterns. The stereochemical quality was accessed considering the Laskowski (2012) critters, the Ramachandran plot showed 95.4% of the residues (black squares and triangles) in regions that were more favorable (red), 4.1% in allowed regions (yellow), 0.5% in generously allowed regions (cream) and 0.0% in regions (white) as shown in Figure 2, a model validation results by Maia and Nadvorny (2014) had 100.0% of the residues in allowed regions. Quality mean for 6 parameters Z-score (Qmean6) was between 1 and 2 and considered appropriated, meaning that the evaluation of the theoretical native structure protein in comparison with experimental models of the similar size (residues) in databanks had it stereochemical and atom parameters average considered good, showed by the red arrow/star situed in Figure 3.…”

Levels of insecticide resistance to deltamethrin, malathion, and temephos, and associated mechanisms in Aedes aegypti mosquitoes from the Guadeloupe and Saint Martin islands (French West Indies)

“…It has been previously reported that COEs, cytochrome P450 monooxygenases, and GSTs are involved in pyrethroids resistance and metabolization [ 35 – 39 ]. The adult gene expression study performed on eight detoxification enzymes revealed a significant overexpression of the genes GSTe2 , CCEae3a , and the cytochrome P450 monooxygenases 014614 , CYP9J23 , CYP6M11 , and CYP6BB2 .…”