Sulfornamides (SFAs) are well recognized as antibiotic agents that widely used in veterinary and human medicine. However, sulfornamides overdose has side effects, because of their potential carcinogenic character and the possibility of development of antibiotic resistance in humans as well as severe allergic reactions. In this paper, state-of-the-art computational tools are employed to achieve a microcosmic understanding of intermolecular interactions in molecular systems that employed in imprinting of sulfonamide and its derivatives: sulfamethazine and sulfisoxazole. The main contents and conclusions are as follows:(1) NVT MD simulations at room temperature were carried out to calculate the single point energy of templates and monomers (a total number of 18 monomers), the interaction between corresbonding monomers and a template (ΔE) in order to select the functional momomers for the praparetion of SFAs-MIPs, resualt as follows: acrylamide, acrylic acid, methacrylate and acryonitrile were suitable for the impringting of SFAs; the distance of closest approach between momomers and SFAs was between 1.5 and 4.0 (A|°), it appears that there may be strong no-colvent interaction between monomers and templates.(2) Density functional theory (DFT) calculation is introduced to simulate the impacts of different solvents for the imprinting system of sulfonamide in order to choose an appropriate one. The salvation energy of SFAs and MAA in different solvent was canculatd by PCM model. The calculation result showed thatΔE between MAA and SNM was larger in acetonitrile which has a high dielectric constant, and the dielectric constant of the selected solvent was correlation with the salvation energy of MAA; Hydrogen-bond between MAA and SFAs was also characterization by analyzing the Mulliken charges populations, electrostatic potential field, Fukui Fuction, Lower Unoccupied & Highest Occupied Molecular Orbital, from the simulation results it was found that the functional groups of MAAs are -COOH which forms Hydrogen-bond with -NH2, -SO of SFAs.(3) Precipitation polymerization was carried out to prepare SFAs-MIPs in acetonitrile. The adsorption properties and selectivity ability of MIPs were studied with equilibrium adsorption procedures, it was found that the polymers exhibited a higher binding capacity for the substrate while the Non-MIPs had a worse capacity; the selective factor a of SFAs-MIPs was over 1.0, and the highest one was 3.65, showed a great absorption specificity to the template molecular; Scatchard linear regression was used to analysis the adsorption isotherm curves, results showed that there existed non-equivalent affinity binding sites inside the SFAs-MIPs; pseudo-first & pseudo-second order equation were carried out for the adsorption kinetics data fitting, and indicated that the adsorption of substrate increased more obviously in 2-8h, and slow in 8-12h, tended to reach a balance. The course appeared to follow the pseudo-second order equation. |