The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule’s chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule’s stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol).

The Sn–3.8Ag-0.7Cu −1.0 wt% Zn (SACZ) plain solder alloy was reinforced by 0.3 wt% of TiO ₂ nanoparticles (NP). SEM, XRD, DSC, and stress-strain characterization techniques were used to examine the synthesized samples. The morphology of the samples is uniform and the grain size of the SACZ-TiO ₂ sample is refined compared to the plain solder. The TiO ₂ addition improved the crystallinity of the SACZ sample. Furthermore, the melting temperature of the prepared samples has the same value even if its pasty range is decreased by adding TiO ₂ NP. The mechanical properties of the examined samples were investigated at different temperatures and different strain rates. The activation energy (Q) of the SACZ-TiO ₂ is lower than that of the SACZ sample. The results of this study confirm that the 0.3 wt% TiO ₂ addition improves the physical properties of SACZ alloy.

Manganese Dioxide (MnO2) nanoparticles were incorporated into a Polyacrylamide/Polyvinyl Alcohol (PAM/PVA) polymer blend via solution casting to investigat