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

Rafael Trindade Maia¹  Daniela Nadvorny¹ 

关键词: Anopheles gambiae;    Aedes aegypti;    molecular modeling;    insecticide resistance;   

DOI  :  10.1590/S1516-8913201402234

来源: SciELO

【 摘 要 】

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).

【 授权许可】

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