Molecular and biological activities of metal oxide-modified bioactive glass

Bioactive glass (BG) was prepared by sol–gel method following the composition 60-([Formula: see text] ) SiO(2).34CaO.6P(2)O(5), where x = 10 (FeO, CuO, ZnO or GeO). Samples were then studied with FTIR. Biological activities of the studied samples were processed with antibacterial test. Model molecules for different glass compositions were built and calculated with density functional theory at B3LYP/6-31 g(d) level. Some important parameters such as total dipole moment (TDM), HOMO/LUMO band gap energy (ΔE), and molecular electrostatic potential beside infrared spectra were calculated. Modeling data indicated that P(4)O(10) vibrational characteristics are enhanced by the addition of SiO(2).CaO due to electron rush resonating along whole crystal. FTIR results confirmed that the addition of ZnO to P(4)O(10).SiO(2).CaO significantly impacted the vibrational characteristics, unlike the other alternatives CuO, FeO and GeO that caused a smaller change in spectral indexing. The obtained values of TDM and ΔE indicated that P(4)O(10).SiO(2).CaO doped with ZnO is the most reactive composition. All the prepared BG composites showed antibacterial activity against three different pathogenic bacterial strains, with ZnO-doped BG demonstrating the highest antibacterial activity, confirming the molecular modeling calculations.