Enhancement of Molecular imprinted polymer as organic fillers on bagasse cellulose fibers with biological evaluation and computational calculations

Abstract

In this investigation, we studied the reaction of 5-aminouracil (1) with ethyl cyanoacetate (2) utilizing microwave irradiation to afford the corresponding 2-cyano-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide (3) in excellent yield. The reactivity of acetamide 3 with DMF-DMA to afford the corresponding (E)-2-cyano-3-(dimethylamino)-N-(2,4-dioxo-1,2,3,4-tetrahydro pyrimidin-5-yl) acrylamide (4) which was confirmed through the spectral data IR, Mass, 1H, and 13C NMR. Furthermore, the optimization of compound 4 using the DFT/B3LYP/6-31G(d) confirmed with the experimental data. Compound 4 (Temp) was used as a template with the methyl methacrylate (MMA) in presence of ethylene glycol methacrylate as a cross-linker and 2,2’-azobisisobutyronitrile (AIBN) (initiator) with different concentration. All the molecular imprinted polymers (MIPu1-4) were investigated with FT-IR spectral data, SEM, and XRD which showed that the hydrogen bonding with CN and sponge structure of these polymers with different pore diameters size ranging between 50-500 nm due to hydrogen bond interaction. All the polymers were optimized utilized DFT/B3LYP-6-31G(d) and compared with other monomers and our synthesized polymers are most stabilized than others. The MIPu1 and MIPu4 were used as organic filler with a different concentration in preparing paper sheets as application and show the effect of the filler on the tensile strength of the paper sheet, SEM, TGA, Ash content, and the sizability of paper. Also, the MIPu4 and paper sheet was investigated for antimicrobial activities and elucidation of the molecular docking studies.