ABSTRACT The development of multifunctional antimicrobial materials represents a promising strategy to address the growing challenge of antimicrobial resistance. In this study, polyvinyl alcohol (PVA) films incorporating Hypericum perforatum essential oil (HPEO) at different concentrations (0.1%–0.3%) were fabricated and systematically characterized. Structural interactions were analyzed by FTIR, while optical transparency and UV‐barrier performance were evaluated using UV–Vis spectroscopy. Thermal and thermomechanical behavior were examined by DSC and DMA, respectively. The incorporation of HPEO induced slight modifications in hydrogen bonding interactions and produced moderate plasticization effects without introducing additional phase transitions. Shape memory analysis revealed enhanced shape fixity (up to 98.00%) and high recovery ratios (> 95%), indicating improved temporary shape stabilization while preserving elastic recovery. Antibacterial evaluation against Escherichia coli ATCC 25922 demonstrated concentration‐dependent inhibition, with the highest activity observed for the 0.3% formulation. To elucidate potential molecular mechanisms, bioinformatics‐guided molecular docking was performed against virulence‐associated proteins (1WXR, 4MEE, 3EFY, 5WIO). Docking analysis (RMSD = 0.00 Å) revealed strong multi‐target binding affinities, particularly for kielcorin, mangiferin, and chlorogenic acid (up to −9.8 kcal/mol). The integration of experimental and computational findings suggests that HPEO incorporation enables the development of structurally stable, UV‐protective, shape‐memory active films with antibacterial functionality supported by multi‐target virulence modulation.
Н. Унлу (Fri,) studied this question.