High Energy Molecules (HEMs) are molecules or substances which when subjected to heat, pressure or detonation, undergo a very rapid decomposition accompanied by a large release of energy. In other words, HEMs is a generic term used for the class of materials known as explosives and are mainly used for military purposes. Toxicalogical tests have been performed on such molecules and have demonstrated their potential toxicity for health and environement [X]. The manufacturing, testing, using and destruction of HEMs, and more generally their extensive use during the past century, have lead to large contamination of soil and groundwaters [X Hawari, 2000]. Physicochemical treatments of contaminated sites exist but they are costly, damaging for the environment and in most cases, unfeasable [Hawari, 2000]. Bioremediation has emerged recently as an alternative way to detoxify soil from HEMs. By using bacteria or plants, it offers a more environmentally friendly approach to solve contamination issues. However some metabolic pathways remain unclear and the rate of detoxification is variable from one HEMs to another.[X] To address this, we propose a rational design strategy for the modelisation of a nitroreductase able to specifically reduce the nitro group of the HEM HMX. We based our study on E Cloacae nitroreductases NTR (PDB structure 1KQB). It has been show that NTR reduces a broad range of nitroaromatic substrates such as TNT)[X]. We used the Rosetta modelling Suite, and specifically hte algorithm Coupled Moves to redesign the active site of the nitroreductase around the substrate HMX.

Degradation of high energy molecules using biological reduction: Rational way to reach bioremediation

2019 Fall National Meeting

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