Theoretical Design and Adsorption Properties of Molecularly Imprinted Polymers Obtained from Chloramphenicol and Acrylam
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doi: 10.1007/s40242-019-9267-2
Theoretical Design and Adsorption Properties of Molecularly Imprinted Polymers Obtained from Chloramphenicol and Acrylamide LIU Junbo1, ZHAO Wensi1, TANG Shanshan2* and JIN Ruifa3 1. College of Resources and Environment, Jilin Agricultural University, Changchun 130118, P. R. China; 2. College of Life Science, Jilin Agricultural University, Changchun 130118, P. R. China; 3. College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, P. R. China Abstract Molecular simulations are widely used to model molecularly imprinted polymers(MIPs) in order to enhance their adsorption and selectivity. In this study, chloramphenicol(CAP) and acrylamide(AM) were used as the template and functional monomer, respectively, and pentaerythritol triacrylate(PETA), ethylene glycol dimethacrylate (EGDMA), and trimethylolpropane trimethylacrylate(TRIM) were used as cross-linking agents. The ωB97XD/ 6-31G(d,p) density functional theory method was employed to simulate binding sites, binding energy, the number of hydrogen bonds, the imprinted molar ratio, which produced the most stable complex, and the interaction mechanism. The cross-linking agent was optimized based on the binding energy. The atoms in molecules theory were used to study the nature of the imprinting effects. The theoretical calculations revealed that CAP and AM formed ordered complexes via hydrogen bonding interactions when the molar ratio between CAP and AM was 1:7 using TRIM as the cross-linking agent. The CAP-AM complex(molar ratio 1:7) had the most stable structure, the largest number of hydrogen bonds, and the smallest ∆E. The experimental results indicate that the CAP-MIPs formed perfect microspheres with an average particle size of 314 nm. Scatchard plot analysis showed that the CAP -MIPs had only one type of binding site over the studied concentration ranges. The dissociation equilibrium constant and maximum apparent adsorption capacities were 1887.35 mg/L(5.84 mmol/L) and 155.56 mg/g(0.482 mmol/g), respectively. Keywords Chloramphenicol; Acrylamide; Molecularly imprinted polymer; Computer simulation; Adsorption
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Introduction
Chloramphenicol(CAP, Fig.1) is a broad-spectrum antibiotic that displays a good antibacterial effect, making it widely used in aquaculture and animal husbandry; however, CAP has many side-effects, including a plastic anemia, granulocytic deficiency, and gray infant syndrome, and long-term use may also lead to drug resistance[1]. CAP residues have been strictly regulated in many countries; however, due to its various applications, low price, and stable antibacterial effects, CAP is still illegally used in the breeding industry. There are currently many methods to detect CAP residues, such as liquid chromatography-mass spectrometry, immunoassays, and liquid chromatography[2—4]. These methods require CAP to be enriched and separated from samples by pretreatment. Moreover, the extraction of interfering components via traditional adsorption using solid-phase extraction may lead to co-extracti
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