Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00510506" target="_blank" >RIV/68378271:_____/17:00510506 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/slct.201701157" target="_blank" >https://doi.org/10.1002/slct.201701157</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/slct.201701157" target="_blank" >10.1002/slct.201701157</a>
Alternative languages
Result language
angličtina
Original language name
Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors
Original language description
In this study, Quantitative Structure-Activity/property relationships (QSAR/QSPR) by means of multiple linear regressions (MLR) was performed to investigate the relationship between the 48 compounds of Temephos (Tem) derivatives and their bioactivities against acetylcholinesterase (AChE) of Tribolium castaneum. QSAR calculations indicated that the electrostatic characteristics of the most effective insecticide are applied. In docking data, Tem derivatives with the backbone of P (O)-NH-P(O), P(O)-NH-NH-P(O) and P(O)-X-P(O) are located in the active site gorge of both AChE and butyrylcholinesterase (BChE) so as to maximize the favorable contacts. These compounds relate to enzymes by non-covalent interactions such as hydrogen bonding, electrostatic and hydrophobic. Temephos derivatives, Bioactivity, QSAR calculation, Crystal structure, Cholinesterase Inhibitors.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemistrySelect
ISSN
2365-6549
e-ISSN
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Volume of the periodical
2
Issue of the periodical within the volume
28
Country of publishing house
DE - GERMANY
Number of pages
13
Pages from-to
8828-8840
UT code for WoS article
000412681900018
EID of the result in the Scopus database
2-s2.0-85041847943