Avaliação por métodos In Silico do potencial de biorremediação das Enzimas DFPase e OpdA contra agentes de guerra química

Abstract

Organophosphate compounds used as war agents are among the most toxic chemicals. This toxicity is due to its ability to bind acetylcholinesterase (AChE), which can lead to an irreversible inhibition of this enzyme, which results in the cholinergic syndrome. Concepts today are inherent. As, the medical and scientific community of different areas, are investigating enzymes as natural sequestrants (bioscavengers) for use in prophylactic and therapeutic treatments, and in this picture they are included as phosphotriesterases (PTEs). In order to expand the use of bioremediation strategies, it was proposed to evaluate the potential of DFPase and OpdA enzymes to degrade nerve agents. Studies found in the literature indicate both enzymes with good degradation potential. Based on the above and considering the need for deeper research, this work was supported by the use of theoretical methodologies to investigate the modes of interaction of enzymes with OPs Tabun, Soman, Sarin and Ciclosarin, using as a basis experimental studies for the validation of search. Molecular anchoring and QM / MM calculations mainly support the analysis, accounting for chemometric tools, AIM and Fermo, in order to ensure complementary support. Our findings point to promising results for the catalytic degradation of the neurotoxic agents under study. Furthermore, success, regarding the performance of the two enzymes, is that the degradation efficiency strongly depends on the structure of the OP agent and its stereochemistry. Thus, it is believed that the research brought contributions to a deeper understanding of the process of biodegradation of war nervous agents through enzymes, since it provides information that can contribute to enzymatic structural modification, complement more efficient biodegradation.