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dc.creatorRamalho, Teodorico C.-
dc.creatorCastro, Alexandre A. de-
dc.creatorSilva, Daniela R.-
dc.creatorSilva, Maria Cristina-
dc.creatorFranca, Tanos C. C.-
dc.creatorBennion, Brian J.-
dc.creatorKuca, Kamil-
dc.date.accessioned2019-09-06T13:08:21Z-
dc.date.available2019-09-06T13:08:21Z-
dc.date.issued2016-
dc.identifier.citationRAMALHO, T. C. et al. Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticides. Current Medicinal Chemistry, Schiphol, v. 23, n. 10, p. 1041-1061, 2016.pt_BR
dc.identifier.urihttp://www.eurekaselect.com/139683/articlept_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/36718-
dc.description.abstractThe 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.pt_BR
dc.languageen_USpt_BR
dc.publisherBentham Sciencept_BR
dc.rightsrestrictAccesspt_BR
dc.sourceCurrent Medicinal Chemistrypt_BR
dc.subjectComputational methodspt_BR
dc.subjectBioremediationpt_BR
dc.subjectOrganophosphates detoxificationpt_BR
dc.subjectWarfare agentspt_BR
dc.subjectMolecular dockingpt_BR
dc.subjectMolecular dynamics simulationspt_BR
dc.subjectQuantum mechanicspt_BR
dc.titleComputational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticidespt_BR
dc.typeArtigopt_BR
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