Molecular simulation-guided electrospun PVB/D-panthenol/Coir@CuO microfibrous membranes for enhanced wound healing

Infected wounds remain a major clinical challenge due to persistent bacterial contamination and dysregulated inflammation. There is an urgent need for advanced dressings that provide antibacterial protection, modulate inflammation, and promote tissue repair in infected environments. Herein, we constructed a hydrophilic matrix using Polyvinyl butyral (PVB) and D-panthenol (Pan), with the latter significantly improved surface wettability. To reinforce this matrix for infected wound management, a molecular simulation-guided strategy was employed to fabricate electrospun PVB/Pan-Coir@CuO (PP-Coir@CuO) microfibrous membranes. Crucially, density functional theory calculations and surface analysis revealed that hydrogen bonding, coordination interactions, and van der Waals forces synergistically governed the stable deposition of CuO on coir. Systematic characterization assessed morphology, mechanical properties, hydrophilicity, air permeability, antibacterial activity, and biocompatibility. Experimental characterization validated the theoretical models, confirming the stable, in situ deposition of CuO on the coir matrix. The optimized PP (PP_1.5) and PP-Coir@CuO (PP-Coir@CuO_0.2) membranes exhibited suitable mechanical properties, hydrophilicity, and air permeability. The antibacterial activity against E. coli and S. aureus exceeded 99%, owing to the synergistic effects of Cu²⁺ release and ROS production. In vitro studies demonstrated excellent cytocompatibility and promoted macrophage polarization toward the pro-regenerative M2 phenotype. In vivo infected wound model, PP-Coir@CuO significantly accelerated wound closure by reducing inflammation, enhancing angiogenesis, and facilitating collagen remodeling. Importantly, its therapeutic efficacy was comparable to that of the commercial silver dressing Aquacel Ag without observable systemic toxicity. In conclusion, the PP-Coir@CuO membrane offers significant potential for repairing infected wounds through multifunctional properties.