caa a22 4500 605513597 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2836-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2836-5 Optimization of enrofloxacin-imprinted polymers by computer-aided design [Elektronische Daten] [Zhengqiang Dai, Junbo Liu, Shanshan Tang, Yan Wang, Yiming Wang, Ruifa Jin] Recently, a series of computational and combinatorial approaches were employed to improve the efficiency of screening for optimal molecularly imprinted polymer (MIP) systems. In the present work, we investigated MIP systems based on enrofloxacin (ENRO) as the template molecule and either 2-vinyl-4,6-diamino-1,3,5-triazine (VDAT), 4-vinylpyridine (4-Vpy), acrylamide (AM), or trifluoromethacrylic acid (TFMAA) as the functional monomer. The optimized geometries of these systems, the optimal molar ratios of template to functional monomer, and the active sites in the systems were all identified using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. The imprinting mechanism was investigated by calculating the hydrogen nuclear magnetic resonance (1H NMR) spectra of the systems. The simulated results revealed that the MIP system corresponding to a 1:7 complex of TFMAA and ENRO contained the most H-bonds and presented the lowest (i.e., most negative) binding energy and the strongest interactions. MIPs of ENRO with the four functional monomers were prepared based on the optimal molar ratios of template to functional monomer determined in the simulations. Adsorption experiments suggested that TFMAA has the highest affinity (saturated adsorption 30.25mg/g) among the four monomers for the template. Thus, we determined the optimal monomer and imprinting ratio for ENRO-imprinted MIPs and predicted their adsorption characteristics. Graphical Abstract The preparation and extraction processes of MIPs with ENRO as template, TFMAA as functional monomer, and EDMA as cross-linker Springer-Verlag Berlin Heidelberg, 2015 Enrofloxacin nationallicence Functional monomer nationallicence Molecularly imprinted polymers nationallicence Computer simulation nationallicence Preparation nationallicence Dai Zhengqiang College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut Liu Junbo College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut Tang Shanshan College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut Wang Yan College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut Wang Yiming Animal Science and Technology College, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut Jin Ruifa College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-9 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2836-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2836-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dai Zhengqiang College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Liu Junbo College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Tang Shanshan College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Wang Yan College of Resources and Environment, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Wang Yiming Animal Science and Technology College, Jilin Agricultural University, 130118, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Jin Ruifa College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-9 1610-2940 21:11<1 2015 21 894