Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation
The aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Instituto de Tecnologia do Paraná (Tecpar)
2014-10-01
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| Series: | Brazilian Archives of Biology and Technology |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689&lng=en&tlng=en |
| _version_ | 1828386357020459008 |
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| author | Rafael Trindade Maia Daniela Nadvorny |
| author_facet | Rafael Trindade Maia Daniela Nadvorny |
| author_sort | Rafael Trindade Maia |
| collection | DOAJ |
| description | The aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored regions. Model evaluation was made by the ANOLEA and GROMOS analysis. Docking results indicated that the enzymes were able to form glutathione-conjugate with usnic acid in both the forms (anionic and neutral). |
| first_indexed | 2024-12-10T05:37:03Z |
| format | Article |
| id | doaj.art-492e269e891c4937aebc1bfcdc3ac805 |
| institution | Directory Open Access Journal |
| issn | 1678-4324 |
| language | English |
| last_indexed | 2024-12-10T05:37:03Z |
| publishDate | 2014-10-01 |
| publisher | Instituto de Tecnologia do Paraná (Tecpar) |
| record_format | Article |
| series | Brazilian Archives of Biology and Technology |
| spelling | doaj.art-492e269e891c4937aebc1bfcdc3ac8052022-12-22T02:00:24ZengInstituto de Tecnologia do Paraná (Tecpar)Brazilian Archives of Biology and Technology1678-43242014-10-0157568969410.1590/S1516-8913201402234S1516-89132014000500689Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugationRafael Trindade MaiaDaniela NadvornyThe aim of this study was to develop a theoretical model using Anopheles gambiae GSTE2 structure as template for Aedes aegypti GSTE2 by homology modeling Docking simulations were performed for both the enzymes against usnic acid in neutral and anionic forms. Ramachandran plot revealed that 93.9% of the GSTE2 model residues were located on most favored regions. Model evaluation was made by the ANOLEA and GROMOS analysis. Docking results indicated that the enzymes were able to form glutathione-conjugate with usnic acid in both the forms (anionic and neutral).http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689&lng=en&tlng=enAnopheles gambiaeAedes aegyptimolecular modelinginsecticide resistance |
| spellingShingle | Rafael Trindade Maia Daniela Nadvorny Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation Brazilian Archives of Biology and Technology Anopheles gambiae Aedes aegypti molecular modeling insecticide resistance |
| title | Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation |
| title_full | Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation |
| title_fullStr | Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation |
| title_full_unstemmed | Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation |
| title_short | Molecular docking of Anopheles gambiae and Aedes aegypti glutathione S-transferases epsilon 2 (GSTE2) against usnic acid: an evidence of glutathione conjugation |
| title_sort | molecular docking of anopheles gambiae and aedes aegypti glutathione s transferases epsilon 2 gste2 against usnic acid an evidence of glutathione conjugation |
| topic | Anopheles gambiae Aedes aegypti molecular modeling insecticide resistance |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500689&lng=en&tlng=en |
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