Abstract
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.
Highlights
Explosives molecules have been widely used since World War II, leading to considerable contamination of soil and groundwater
High Energy Molecules (HEMs) is a term that stands for the class of materials known as explosives, propellants, and pyrotechnics
The pollution with energetic material started with World War II (WWII) and is still going on, due to manufacturing industries, conflicts, military operations, armed forces training activities, dumping of munitions, etc
Summary
High Energy Molecules (HEMs) is a term that stands for the class of materials known as explosives, propellants, and pyrotechnics. HEMs are required for a wide range of purposes in the fields of construction, engineering, mining, quarrying, space sciences (propellants), pyrotechnics, and currency production. They are known for their military purposes [1]. The large-scale manufacturing and extensive use of HEMs for military purposes since World War II (WWII) have contributed to a high level of environmental pollution [2]. Contaminated sites are not easy to identify because they are located in present and former war zones but are present among the military firing ranges; manufacturing, handling, and storage sites; and areas where they are used for industrial purposes [3]. The environmental issue due to explosives remains a hot topic [5]
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