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Open AccessArticle

Degradation of High Energy Materials Using Biological Reduction: A Rational Way to Reach Bioremediation

1
PRABI-LG—Tissue Biology and Therapeutic Engineering Laboratory (LBTI) UMR UCBL CNRS 5305, University of Lyon. 7 Passage du Vercors, CEDEX 07, 69367 Lyon, France
2
Pharmaceutical and biological Research Institute (ISPB), CEDEX 07, 69367 Lyon, France
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(22), 5556; https://doi.org/10.3390/ijms20225556
Received: 20 August 2019 / Revised: 22 October 2019 / Accepted: 4 November 2019 / Published: 7 November 2019
Explosives molecules have been widely used since World War II, leading to considerable contamination of soil and groundwater. Recently, bioremediation has emerged as an environmentally friendly approach to solve such contamination issues. However, the 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) explosive, which has very low solubility in water, does not provide satisfying results with this approach. In this study, we used a rational design strategy for improving the specificity of the nitroreductase from E. Cloacae (PDB ID 5J8G) toward HMX. We used the Coupled Moves algorithm from Rosetta to redesign the active site around HMX. Molecular Dynamics (MD) simulations and affinity calculations allowed us to study the newly designed protein. Five mutations were performed. The designed nitroreductase has a better fit with HMX. We observed more H-bonds, which productively stabilized the HMX molecule for the mutant than for the wild type enzyme. Thus, HMX’s nitro groups are close enough to the reductive cofactor to enable a hydride transfer. Also, the HMX affinity for the designed enzyme is better than for the wild type. These results are encouraging. However, the total reduction reaction implies numerous HMX derivatives, and each of them has to be tested to check how far the reaction can’ go. View Full-Text
Keywords: bioremediation; High Energy Molecules; HMX; protein design; molecular dynamics; nitroreductase; flavoprotein; substrate specificity bioremediation; High Energy Molecules; HMX; protein design; molecular dynamics; nitroreductase; flavoprotein; substrate specificity
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MDPI and ACS Style

Aguero, S.; Terreux, R. Degradation of High Energy Materials Using Biological Reduction: A Rational Way to Reach Bioremediation. Int. J. Mol. Sci. 2019, 20, 5556. https://doi.org/10.3390/ijms20225556

AMA Style

Aguero S, Terreux R. Degradation of High Energy Materials Using Biological Reduction: A Rational Way to Reach Bioremediation. International Journal of Molecular Sciences. 2019; 20(22):5556. https://doi.org/10.3390/ijms20225556

Chicago/Turabian Style

Aguero, Stephanie; Terreux, Raphaël. 2019. "Degradation of High Energy Materials Using Biological Reduction: A Rational Way to Reach Bioremediation" Int. J. Mol. Sci. 20, no. 22: 5556. https://doi.org/10.3390/ijms20225556

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