Supplementary material The targeted pesticides as Acetylcholinesterase inhibitors: comprehensive cross-organism molecular modelling studies performed to anticipate the pharmacology of harmfulness to humans in vitro Milan Mladenović1,*, Biljana B. Arsić2,3, Nevena Stanković1, Nezrina Mihović1, Rino Ragno4,5, Andrew Regan6, Jelena S. Milićević7, Tatjana M. Trtić-Petrović7, Ružica Micić8 1 Kragujevac Center for Computational Biochemistry, Faculty of Science, University of Kragujevac, Radoja Domanovića 12, 34000 Kragujevac, P.O. Box 60, Republic of Serbia 2 Department of Mathematics, Faculty of Sciences and Mathematics, University of Niš, Višegradska 33, 18000 Niš, Republic of Serbia 3 Division of Pharmacy and Optometry, University of Manchester, Oxford Road, M13 9PT, Manchester, United Kingdom 4 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 5 Alchemical Dynamics srl 00125 Rome, Italy 6 School of Chemistry, University of Manchester, Oxford road, M13 9PL, Manchester, United Kingdom 7 Vinča Institute of Nuclear Sciences, University of Belgrade, PO Box 522, 11001 Belgrade, Republic of Serbia 8 Faculty of Sciences and Mathematics, University of Priština, Lole Ribara 29, 38220 Kosovska Mitrovica, Republic of Serbia * Correspondence:
[email protected]; Tel.: +381-34-336-223, ext. 255 CONTENTS Figure S1. The sequence alignment between the Mus musculus and Homo sapiens AChE. Figure S2. Vina-based The SB alignment assessment of (a) co-crystallized mAChE inhibitor (PDB ID: 4A16), EC pink, ECRD yellow, RCRD green, ECCD black, RCCD red, and (b) co-crystallized hAChE inhibitor (PDB ID: 4BDT), EC pink, ECRD yellow, RCRD green, ECCD black, RCCD red.