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

Journal Article · · Current Medicinal Chemistry
 [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)
+ Show Author Affiliations

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.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1368029
Report Number(s):
LLNL--JRNL-679655
Journal Information:
Current Medicinal Chemistry, Journal Name: Current Medicinal Chemistry Journal Issue: 10 Vol. 23; ISSN 0929-8673
Publisher:
Bentham Science PublishersCopyright Statement
Country of Publication:
United States
Language:
English

Cited By (13)

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study journal January 2020
Δ-FeOOH as Support for Immobilization Peroxidase: Optimization via a Chemometric Approach journal January 2020
Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes journal January 2017
Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine) journal January 2020
N -Carbamoylmaleimide-treated carbon dots: stabilizing the electrochemical intermediate and extending it for the ultrasensitive detection of organophosphate pesticides journal January 2018
Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer’s disease journal July 2016
Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations journal January 2019
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
Esterase 2 as a Fluorescent Biosensor for the Detection of Organophosphorus Compounds: Docking and Electronic Insights from Molecular Dynamics preprint July 2019
Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication journal April 2018
Biodegradation of Organophosphorus Compounds Predicted by Enzymatic Process Using Molecular Modelling and Observed in Soil Samples Through Analytical Techniques and Microbiological Analysis: A Comparison journal December 2019
Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer’s disease text January 2016

Figures / Tables (17)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
59 BASIC BIOLOGICAL SCIENCES
97 MATHEMATICS AND COMPUTING
Computational methods
QM/MM
bioremediation
molecular docking
molecular dynamics simulations
organophosphates detoxification
pesticides
quantum mechanics
warfare agents