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Title: Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides

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.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 calledmore » 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.« less
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6]
  1. Federal Univ. of Lavras (Brazil); Univ. of Hradec Kralove, Rokitanskeho (Czech Republic)
  2. Federal Univ. of Lavras (Brazil)
  3. Federal Univ. of Lavras (Brazil); Federal Univ. of Minas Gerais, Belo Horizonte (Brazil)
  4. Military Inst. of Engineering, Rio de Janeiro (Brazil); Univ. of Hradec Kralove, Rokitanskeho (Czech Republic)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Univ. of Hradec Kralove, Rokitanskeho (Czech Republic); Univ. of Hospital Hradec Kralove (Czech Republic)
Publication Date:
Report Number(s):
LLNL-JRNL-679655
Journal ID: ISSN 0929-8673
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Current Medicinal Chemistry
Additional Journal Information:
Journal Volume: 23; Journal Issue: 10; Journal ID: ISSN 0929-8673
Publisher:
Bentham Science Publishers
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; Computational methods; bioremediation; organophosphates detoxification; warfare agents; pesticides; molecular docking; molecular dynamics simulations; quantum mechanics; QM/MM
OSTI Identifier:
1368029

Ramalho, Teodorico C., DeCastro, Alexandre A., Silva, Daniela R., Silva, Maria Cristina, Franca, Tanos C.C., Bennion, Brian J., and Kuca, Kamil. Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides. United States: N. p., Web. doi:10.2174/0929867323666160222113504.
Ramalho, Teodorico C., DeCastro, Alexandre A., Silva, Daniela R., Silva, Maria Cristina, Franca, Tanos C.C., Bennion, Brian J., & Kuca, Kamil. Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides. United States. doi:10.2174/0929867323666160222113504.
Ramalho, Teodorico C., DeCastro, Alexandre A., Silva, Daniela R., Silva, Maria Cristina, Franca, Tanos C.C., Bennion, Brian J., and Kuca, Kamil. 2015. "Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides". United States. doi:10.2174/0929867323666160222113504. https://www.osti.gov/servlets/purl/1368029.
@article{osti_1368029,
title = {Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides},
author = {Ramalho, Teodorico C. and DeCastro, Alexandre A. and Silva, Daniela R. and Silva, Maria Cristina and Franca, Tanos C.C. and Bennion, Brian J. and Kuca, Kamil},
abstractNote = {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.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.},
doi = {10.2174/0929867323666160222113504},
journal = {Current Medicinal Chemistry},
number = 10,
volume = 23,
place = {United States},
year = {2015},
month = {8}
}