Computational enzymology and organophosphorus degrading enzymes: Promising approaches toward remediation technologies of warfare agents and pesticides

Teodorico C. Ramalho, Alexandre A. De Castro, Daniela R. Silva, Maria Cristina Silva, Tanos C C Franca, Brian J. Bennion, Kamil Kuca

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1041-1061
Number of pages21
JournalCurrent Medicinal Chemistry
Volume23
Issue number10
StatePublished - Mar 1 2016
Externally publishedYes

Keywords

  • Bioremediation
  • Computational methods
  • Molecular docking
  • Molecular dynamics simulations
  • Organophosphates detoxification
  • Pesticides
  • QM/MM
  • Quantum mechanics
  • Warfare agents

ASJC Scopus subject areas

  • Molecular Medicine
  • Pharmacology

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