Organophosphorus compounds (OP) are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE) enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase) enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis) multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM). Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways.

Center for Basic and Applied Research Faculty of Informatics and Management University Hradec Kralove 50003 Hradec Kralove Czech Republic

Laboratory of Molecular Modeling Chemistry Department Federal University of Lavras 37200 000 Lavras MG Brazil

Laboratory of Molecular Modeling Chemistry Department Federal University of Lavras 37200 000 Lavras MG Brazil Center for Basic and Applied Research Faculty of Informatics and Management University Hradec Kralove 50003 Hradec Kralove Czech Republic

Laboratory of Molecular Modeling Chemistry Department Federal University of Lavras 37200 000 Lavras MG Brazil Department of Health Sciences Federal University of Espírito Santo 29932 540 São Mateus ES Brazil

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