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Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors
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SYSNO ASEP 0510506 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors Author(s) 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)Number of authors 10 Source Title ChemistrySelect. - : Wiley - ISSN 2365-6549
Roč. 2, č. 28 (2017), s. 8828-8840Number of pages 13 s. Language eng - English Country DE - Germany Keywords QSAR calculation ; temephos derivatives ; crystal structure ; cholinesterase inhibitors ; bioactivity Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000412681900018 EID SCOPUS 85041847943 DOI 10.1002/slct.201701157 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2020 Electronic address https://doi.org/10.1002/slct.201701157
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