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

0510506 - FZÚ 2020 RIV DE eng J - Journal Article
Gholivand, K. - Valmoozi, A.A.E. - Dashtaki, M.R. - Mohamadpanah, F. - Dušek, Michal - Eigner, Václav - Pooyan, M. - Bonsaii, M. - Sharifi, M. - Ghadamyari, M.
Synthesis, crystal structure, fluorescence assay, molecular docking and QSAR/QSPR studies of temephos derivatives as human and insect cholinesterase inhibitors.
ChemistrySelect. Roč. 2, č. 28 (2017), s. 8828-8840. ISSN 2365-6549. E-ISSN 2365-6549
Institutional support: RVO:68378271
Keywords : QSAR calculation * temephos derivatives * crystal structure * cholinesterase inhibitors * bioactivity
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.505, year: 2017
Method of publishing: Limited access
https://doi.org/10.1002/slct.201701157

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.
Permanent Link: http://hdl.handle.net/11104/0300971