The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research.
Peroxidases can be used in decolorization processes and the treatment of textiles effluents. This study evaluates the potential of the turnip peroxidase enzyme in the decolorization of the phthalocyanine textile dye Reactive Blue 21 (RB21). Some factors such as pH, the amount of H 2 O 2 and the enzyme were evaluated in order to determine the optimum conditions for the enzyme performance. The reaction products formed during the decolorization of the RB21 dye were analyzed by high-performance liquid chromatography-mass spectrometry coupling (LC-ESI/MS). LC-ESI/MS analysis showed that the decolorization of the dye RB21 by turnip peroxidase is due to the breaking up of the chromatogenous system. The tests for toxicity towards lettuce seeds showed an increase of the toxicity after enzymatic treatment of the dye. This study verifies the viability of the use of the turnip peroxidase enzyme in the biodegradation of textile dyes.
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