RESUMO
Magnetic ionic liquids (MILs) show clear superiority over conventional ionic liquids suitably nested in many applications, particularly in medicine and drug delivery engineering. The easy way of collecting them using an external magnet and separating them from the reaction mixture is a favorable and unique technique. A magnetic imidazolium-based IL, including iron coordinated with -NO and chloride ligands ([BMIm][Fe(NO)2Cl2]) (BMIm = 1-n-butyl-3-methyl-imidazolium), has been studied using density functional theory. Such dinitrosyl iron compounds are significant as NO-saving sources and carriers because of their longer physiological lifetime compared with molecular NO. The dependability of the calculations was examined and elucidated at three different methods (M06-2X, B3LYP, and B3LYP-D3) to unravel the importance of noncovalent interactions, including dispersion and H-bonding. Also, the effect of a large basis set on different features of this MIL was assessed. This research is a pioneer in theoretically characterizing the type of -NO moiety of this open-shell dinitrosyl iron compound. The complicated structure of the dinitrosyliron unit was determined by the geometrical parameters, stretching frequencies, and magnetic moment calculation. Based on these fingerprint data, the predominant form of two NO's in this MIL is the nitroxyl anion NO-, rather than NO or NO+. Unraveling that one of the NO ligands structurally is dangling enhances the application of this MIL as a NO-saving and source compound. Consequently, Fe3+ is identified as the major oxidation state of the iron atom, leading to the MIL with a strong magnetic moment (of 5.22µB).
RESUMO
Today, due to the greater knowledge of the side effects of chemical drugs and the favorable pharmacological properties of herbal compounds, the use of these compounds is increasing. Since wounds need fast and efficient healing, wound dressing fabrication methods play an important role in wound healing. In this research, electrospinning process was used to prepare samples. Natural antibacterial compounds, such as curcumin, piperine, eugenol, and rutin were loaded in electrospun nano-fibrous based on polycaprolactone. Three-component novel systems of curcumin-piperine-eugenol (PCPiEu), and curcumin-piperine-rutin (PCPiR) were designed and prepared. Their synergistic effect was investigated and also compared with one- and two-component systems. The results showed that medium diameter nanofibers of PCPiEu and PCPiR samples was 198.38 and 142.60, respectively, and they were obtained in smooth, uniform and bead free morphology using optimization of process parameters. The amount of water absorption and water vapor permeability of the three-component samples were in the appropriate range (8.33-10.42 mg cm2 h-1) for wound dressings. The mechanical properties of samples were reduced compared to the control sample, which required further investigation. Antibacterial tests showed good results for partial toxicity of PCPiEu and PCPiR samples. Antibacterial tests showed minor toxicity in PCPiR samples and good results were obtained for PCPiEu samples. In addition, the results showed that PCPiEu and PCPiR samples exhibited antibacterial activity against Gram-positive bacterium Staphylococcus aureus and Gram-negative Enterococcus faecalis bacterium, so that killing ability of 74% and 75% against Gram-positive bacterium and 99.47% and 96.88% against Gram-negative bacterium were obtained for these three systems, respectively.