Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

ChemistrySelect

ISSN

2365-6549

e-ISSN

—

Svazek periodika

2

Číslo periodika v rámci svazku

28

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

13

Strana od-do

8828-8840

Kód UT WoS článku

000412681900018

EID výsledku v databázi Scopus

2-s2.0-85041847943