It has been recognized that the C-H⋯O structural motif can be present in destabilizing as well as highly stabilizing intermolecular environments. Thus, it should be of interest to describe the strength of the C-H⋯O hydrogen bond for constant structural factors so that this intrinsic strength can be quantified and compared to other types of interactions. This description is provided here for C2h-symmetric dimers of acrylic acid by means of the calculations that employ the coupled-cluster theory with singles, doubles, and perturbative triples [CCSD(T)] together with an extrapolation to the complete basis set (CBS) limit. Dimers featuring the C-H⋯O and O-H⋯O hydrogens bonds are carefully investigated in a wide range of intermolecular separations by the CCSD(T)/CBS approach, and also by the symmetry-adapted perturbation theory (SAPT) method, which is based on the density-functional theory (DFT) treatment of monomers. While the nature of these two types of hydrogen bonding is very similar according to the SAPT-DFT/CBS calculations and on the basis of a comparison of the intermolecular potential curves, the intrinsic strength of the C-H⋯O interaction is found to be about a quarter of its O-H⋯O counterpart that is less than one might anticipate.

• Klíčová slova
• CCSD(T), DFT, SAPT, hydrogen bonding, noncovalent interactions,
• MeSH
• polymery * MeSH
• teorie funkcionálu hustoty MeSH
• vodíková vazba MeSH
• Publikační typ
• časopisecké články MeSH
• Názvy látek
• polymery * MeSH

In recent years, researchers working in biomedical science and technology have investigated alternatives for enhancing the mechanical properties of biomedical materials. In this work, sodium alginate (SA) hydrogel-reinforced nanoparticles (NPs) of hydroxyapatite (HA) were prepared to enhance the mechanical properties of this polymer. Compression tests showed an increase of 354.54% in ultimate compressive strength (UCS), and 154.36% in Young's modulus with the addition of these NPs compared with pure SA. Thermogravimetric analysis (TGA) revealed that the amount of residual water is not negligible and covered a range from 20 to 35 wt%, and the decomposition degree of the alginate depends on the hydroxyapatite content, possibly due to the displacement of sodium ions by the hydroxyapatite and not by calcium chloride. Further, there is an important effect possibly due to the existence of an interaction of hydrogen bonds between the hydroxyl of the alginate and the oxygen atoms of the hydroxyapatite, so signals appear upfield in nuclear magnetic resonance (NMR) data. An increase in the accumulation of HA particles was observed with the use of X-ray microtomography, in which the quantified volume of particles per reconstructed volume corresponded accordingly to the increase in the mechanical properties of the hydrogel.

• Klíčová slova
• hydrogels, hydroxyapatite nanoparticles, intermolecular interactions, mechanical properties, micro-ct,
• Publikační typ
• časopisecké články MeSH

Antimicrobial agent abuse poses a serious threat for future pharmacotherapy, including vaginal administration. The solution can be found in simple polymeric systems with inherent antimicrobial properties without the need to incorporate drugs, for instance alginate beads cross-linked by bivalent ions. The main goal of the presented study was to provide improvement on the well-documented cytotoxicity of Cu2+ cross-linked alginate. Alginate beads were prepared by external ionotropic gelation by cross-linking with Cu2+, Ca2+ and Zn2+ ions, separately and in mixtures. Morphological properties, swelling capacity, ion release and efficacy against the most common vaginal pathogens (C. albicans, E. coli, E. faecalis and virus strain-human herpesvirus type 1) were evaluated. The prepared particles (particle size 1455.68 ± 18.71-1756.31 ± 16.58 µm) had very good sphericity (0.86 ± 0.04-0.97 ± 0.06). In mixture samples, Cu2+ hampered second ion loading, and was also released incompletely (18.75-44.8%) compared to the single ion Cu2+ sample (71.4%). Efficacy against the selected pathogens was confirmed in almost all samples. Although anticipating otherwise, ion mixture samples did not show betterment over a Cu2+ cross-linked sample in cytotoxicity-pathogen efficacy relation. However, the desired improvement was found in a single ion Zn2+ sample whose minimal inhibition concentrations against the pathogens (0.6-6.12 mM) were close to, or in the same mathematical order as, its toxic concentration of 50 (1.891 mM). In summary, these findings combined with alginate's biocompatibility and biodegradability give the combination solid potential in antimicrobial use.

• Klíčová slova
• alginate, antimicrobial activity, antiviral activity, bivalent ions, cross-linking, cytotoxicity, ionic gelation,
• Publikační typ
• časopisecké články MeSH