In this study, the solvent effects on structural, spectroscopic, electronic and thermochemical properties of Theobromine (tbH) were theoretically investigated. The dichloromethane (DCM), dimethylsulfoxide (DMSO) and water (H2O) solvents have been chosen for investigations. Optimized molecular structures of tbH were obtained by using the DFT/B3LYP method with 6-311++G(d,p) basis set in vacuum and in solvent media. Calculated geometric structure parameters were compared with experimental data. In the experimental section, the mid-IR spectrum of tbH was recorded using ATR equipment and compared with calculated vibrational frequencies. tbH-H2O complexes were studied for various binding ratios. The total energies and hydrogen bond lengths of these complexes were discussed in detail. It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.

No abstract

No abstract

In this study, we have investigated the chemotherapeutic potential of titanium dioxide (TiO 2 ) nanoparticles on skin and breast cancer cells. The cells have treated with a 75 µg/ml concentration of titanium dioxide and then exposed to UV-A radiation. The combined effects of titanium dioxide and UV-A radiation on cell viability, cell cycle, plasma membrane, mitochondrial membrane potentials and apoptotic activity of the cells were investigated. As a result of the research, an increase was observed in the viability of cells treated with 75 µg/ml titanium dioxide concentration, while a signi cant decrease in cell viability was observed for both cell types when UV-A radiation and TiO 2 were applied together. The results also showed that the percentage of apoptotic cells increased as a result of UV + TiO 2 exposure.Accordingly, it can be said that TiO 2 nanoparticles may research as potential chemotherapeutic agents for skin and breast cancers, especially in the presence of UV radiation.

No abstract