Multifunctional Polyvinyl Alcohol Films Incorporating Hypericum perforatum Essential Oil: Antibacterial Activity and Shape Memory Performance Supported by Molecular Docking

Abstract

The development of multifunctional antimicrobial materials represents a promising strategy to address the growing challenge ofantimicrobial 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 analyzedby FTIR, while optical transparency and UV-barrier performance were evaluated using UV–Vis spectroscopy. Thermal and ther-momechanical behavior were examined by DSC and DMA, respectively. The incorporation of HPEO induced slight modificationsin 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 improvedtemporary shape stabilization while preserving elastic recovery. Antibacterial evaluation against Escherichia coli ATCC 25922demonstrated concentration-dependent inhibition, with the highest activity observed for the 0.3% formulation. To elucidate po-tential 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 forkielcorin, mangiferin, and chlorogenic acid (up to −9.8 kcal/mol). The integration of experimental and computational findingssuggests that HPEO incorporation enables the development of structurally stable, UV-protective, shape-memory active filmswith antibacterial functionality supported by multi-target virulence modulation.