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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F16%3A50004669" target="_blank" >RIV/62690094:18450/16:50004669 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00179906:_____/16:10323475

Výsledek na webu

<a href="http://dx.doi.org/10.2174/0929867323666160222113504" target="_blank" >http://dx.doi.org/10.2174/0929867323666160222113504</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2174/0929867323666160222113504" target="_blank" >10.2174/0929867323666160222113504</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

FR - Farmakologie a lékárnická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Current medicinal chemistry

ISSN

0929-8673

e-ISSN

—

Svazek periodika

23

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

AE - Spojené arabské emiráty

Počet stran výsledku

21

Strana od-do

1041-1061

Kód UT WoS článku

000374120800004

EID výsledku v databázi Scopus

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