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.
Keywords: Computational methods, bioremediation, organophosphates detoxification, warfare agents, pesticides,
molecular docking, molecular dynamics simulations, quantum mechanics, QM/MM.
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