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

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.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]
+ Show Author Affiliations
  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:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1368029
Report Number(s):
LLNL-JRNL-679655
Journal ID: ISSN 0929-8673
Grant/Contract Number:  
AC52-07NA27344
Resource 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
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

Citation Formats

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., 2015. Web. doi:10.2174/0929867323666160222113504.
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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. https://doi.org/10.2174/0929867323666160222113504
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Ramalho, Teodorico C., DeCastro, Alexandre A., Silva, Daniela R., Silva, Maria Cristina, Franca, Tanos C.C., Bennion, Brian J., and Kuca, Kamil. Wed . "Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides". United States. https://doi.org/10.2174/0929867323666160222113504. https://www.osti.gov/servlets/purl/1368029.
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@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 = {Wed Aug 26 00:00:00 EDT 2015},
month = {Wed Aug 26 00:00:00 EDT 2015}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.2174/0929867323666160222113504
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Cited by: 43 works
Citation information provided by
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Figures / Tables:

Fig. (1) Fig. (1): General structures of OP and the chemical structures of common pesticides as well as chemical warfare agents.
All figures and tables (17 total)
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Works referencing / citing this record:

Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer’s disease
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  • Gurung, Arun Bahadur; Aguan, Kripamoy; Mitra, Sivaprasad
  • Journal of Biomolecular Structure and Dynamics, Vol. 35, Issue 8
  • DOI: 10.1080/07391102.2016.1192485

Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations
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  • de Castro, Alexandre A.; Soares, Flávia Villela; Pereira, Ander Francisco
  • Journal of Biomolecular Structure and Dynamics, Vol. 37, Issue 8
  • DOI: 10.1080/07391102.2018.1478751

Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics
journal, July 2019

Cross-linked enzyme-polymer conjugates with excellent stability and detergent-enhanced activity for efficient organophosphate degradation
journal, December 2018

Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication
journal, April 2018

  • Soares, Flávia; de Castro, Alexandre; Pereira, Ander
  • International Journal of Molecular Sciences, Vol. 19, Issue 4
  • DOI: 10.3390/ijms19041257

Δ-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach
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  • Tavares, Tássia Silva; da Rocha, Eduardo Pereira; Esteves Nogueira, Francisco Guilherme
  • Molecules, Vol. 25, Issue 2
  • DOI: 10.3390/molecules25020259

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study
journal, January 2020

  • da Silva, Jorge Alberto Valle; Pereira, Ander Francisco; LaPlante, Steven R.
  • Biomolecules, Vol. 10, Issue 2
  • DOI: 10.3390/biom10020192

Δ-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach
journal, January 2020

  • Tavares, Tássia Silva; da Rocha, Eduardo Pereira; Esteves Nogueira, Francisco Guilherme
  • Molecules, Vol. 25, Issue 2
  • DOI: 10.3390/molecules25020259

Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes
journal, January 2017

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    Figures / Tables found in this record:

    Fig. (1) (p. 7)figure
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