Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50005692" target="_blank" >RIV/62690094:18450/17:50005692 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.3934/microbiol.2017.2.108" target="_blank" >http://dx.doi.org/10.3934/microbiol.2017.2.108</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3934/microbiol.2017.2.108" target="_blank" >10.3934/microbiol.2017.2.108</a>

Result language

angličtina

Original language name

Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes

Original language description

Chemical weapons are a major worldwide problem, since they are inexpensive, easy to produce on a large scale and difficult to detect and control. Among the chemical warfare agents, we can highlight the organophosphorus compounds (OP), which contain the phosphorus element and that have a large number of applications. They affect the central nervous system and can lead to death, so there are a lot of works in order to design new effective antidotes for the intoxication caused by them. The standard treatment includes the use of an anticholinergic combined to a central nervous system depressor and an oxime. Oximes are compounds that reactivate Acetylcholinesterase (AChE), a regulatory enzyme responsible for the transmission of nerve impulses, which is one of the molecular targets most vulnerable to neurotoxic agents. Increasingly, enzymatic treatment becomes a promising alternative; therefore, other enzymes have been studied for the OP degradation function, such as phosphotriesterase (PTE) from bacteria, human serum paraoxonase 1 (HssPON1) and diisopropyl fluorophosphatase (DFPase) that showed significant performances in OP detoxification. The understanding of mechanisms by which enzymes act is of extreme importance for the projection of antidotes for warfare agents, and computational chemistry comes to aid and reduce the time and costs of the process. Molecular Docking, Molecular Dynamics and QM/MM (quantum-mechanics/molecular-mechanics) are techniques used to investigate the molecular interactions between ligands and proteins.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

AIMS microbiology

ISSN

2471-1888

e-ISSN

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Volume of the periodical

3

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

28

Pages from-to

108-135

UT code for WoS article

000434154200001

EID of the result in the Scopus database

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