The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro.

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作者： Milan,Mladenović ^[1] ; Biljana B,Arsić ^[2] ; Nevena,Stanković ^[3] ; Nezrina,Mihović ^[4] ; Rino,Ragno ^[5] ; Andrew,Regan ^[6] ; Jelena S,Milićević ^[7] ; Tatjana M,Trtić-Petrović ^[8] ; Ružica,Micić ^[9]

作者单位： Kragujevac Center for Computational Biochemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, P.O. Box 60, 34000 Kragujevac, Serbia. mmladenovic@kg.ac.rs. ^[1] Department of Mathematics, Faculty of Sciences and Mathematics, University of Niš, Višegradska 33, 18000 Niš, Serbia. biljana.arsic@pmf.edu.rs. ^[2] Division of Pharmacy and Optometry, University of Manchester, Oxford Road, Manchester M13 9PT, UK. biljana.arsic@pmf.edu.rs. ^[3] Kragujevac Center for Computational Biochemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, P.O. Box 60, 34000 Kragujevac, Serbia. nevena.stankovic@pmf.kg.ac.rs. ^[4] Kragujevac Center for Computational Biochemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, P.O. Box 60, 34000 Kragujevac, Serbia. nezrina.mihovic@pmf.kg.ac.rs. ^[5] Rome Center for Molecular Design, Department of Drug Chemistry and Technologies, Faculty of Pharmacy and Medicine, Sapienza Rome University, P.le A. Moro 5, 00185 Rome, Italy. rino.ragno@uniroma1.it. ^[6] Alchemical Dynamics srl, 00125 Rome, Italy. rino.ragno@uniroma1.it. ^[7] School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK. Andrew.Regan@manchester.ac.uk. ^[8] Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade, Serbia. jdjordjevic@vin.bg.ac.rs. ^[9] Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade, Serbia. ttrtic@vinca.rs. ^[10] Faculty of Sciences and Mathematics, University of Priština, Lole Ribara 29, 38220 Kosovska Mitrovica, Serbia. ruzica.micic@pr.ac.rs. ^[11]

关键词 AChE QSAR concentration-dependent kinetic studies conformational analysis molecular docking molecular dynamics pesticides quantum-chemical studies