Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F19%3A50016025" target="_blank" >RIV/62690094:18470/19:50016025 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/abs/10.1080/08927022.2019.1648808?journalCode=gmos20" target="_blank" >https://www.tandfonline.com/doi/abs/10.1080/08927022.2019.1648808?journalCode=gmos20</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/08927022.2019.1648808" target="_blank" >10.1080/08927022.2019.1648808</a>
Alternative languages
Result language
angličtina
Original language name
Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics
Original language description
Organophosphorus compounds (OP) are mainly used in agriculture as pesticides. Unfortunately, each year many rural workers are intoxicated by these compounds and, many times, the diagnosis of the exact molecule causing the intoxication can be tardy, exposing the patients to a huge risk of death. One way of preventing this delay is the use of enzymatic biosensors like the enzyme Esterase 2 from Alicyclobacillus acidocaldarius (AaEST2), which is an efficient fluorescent biosensor for OP identification. However, although this enzyme has been well studied experimentally, the complete understanding of the energy transfer processes that occur between AaEST2 and OPs is still obscure, making it difficult the accurate identification of the OP. In order to better understand this process, we applied in this work molecular docking and molecular dynamics studies, together with the Forster fluorescence resonance energy transfer (FRET) theory, to achieve a better understanding of the fluorescence profiles that are described in the literature and correlate them to individual OPs. Our results suggest that the pesticides chlorpyrifos, diazinon, parathion and paraoxon are all capable of quenching the residue Trp85 from AaEST2, triggering fluorescence. This supports our hypothesis that AaEST2 can be used as a fluorescent biosensor for the detection of organophosphorus compounds.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular simulation
ISSN
0892-7022
e-ISSN
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Volume of the periodical
45
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
5
Pages from-to
1432-1436
UT code for WoS article
000479981500001
EID of the result in the Scopus database
2-s2.0-85070276037