Počet záznamů: 1
Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors
- 1.
SYSNO ASEP 0510506 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors Tvůrce(i) Gholivand, K. (IR)
Valmoozi, A.A.E. (IR)
Dashtaki, M.R. (IR)
Mohamadpanah, F. (IR)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Eigner, Václav (FZU-D) RID, ORCID
Pooyan, M. (IR)
Bonsaii, M. (IR)
Sharifi, M. (IR)
Ghadamyari, M. (IR)Celkový počet autorů 10 Zdroj.dok. ChemistrySelect. - : Wiley - ISSN 2365-6549
Roč. 2, č. 28 (2017), s. 8828-8840Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova QSAR calculation ; temephos derivatives ; crystal structure ; cholinesterase inhibitors ; bioactivity Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) Způsob publikování Omezený přístup Institucionální podpora FZU-D - RVO:68378271 UT WOS 000412681900018 EID SCOPUS 85041847943 DOI 10.1002/slct.201701157 Anotace 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. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2020 Elektronická adresa https://doi.org/10.1002/slct.201701157
Počet záznamů: 1