In Silico-Guided Rumex abyssinicus-Loaded PVA/PVP Nanofiber Mats for Sustainable Wound Healing

Chronic wounds in diabetic and immunocompromised patients often remain inflamed due to infection and high levels of pro-inflammatory cytokines. Effective dressings require biocompatibility and active functions to promote healing and reduce inflammation. Conventional dressings lack bioactive agents, cell compatibility, and sustained therapeutic release properties. This study developed dual-functional wound mats by combining molecular docking and electrospinning to load Rumex abyssinicus (RA) extracts into poly(vinyl alcohol)-polyvinylpyrrolidone (PVA-PVP) nanofibers. Molecular docking revealed that γ-sitosterol strongly binds to tumor necrosis factor-alpha (TNF-α) (-11.6 kcal/mol) and transforming growth factor beta-1 (TGF-βR I) (-11.2 kcal/mol), while phytol and linolenic acid derivatives showed moderate interactions with inflammatory and microbial targets. These compounds met the drug-likeness and absorption, distribution, metabolism, excretion, and toxicity (ADMET) criteria. The RA-loaded nanofibers (180-450 nm) were uniform and bead-free, as confirmed by Fourier-transform infrared spectroscopy and X-ray diffraction. The mats exhibited moderate hydrophilicity (contact angle 65°-70°), controlled biodegradability over 14 days, and optimal water vapor transmission rates (1450-1650 g/m²/day) for moist healing. RA release was sustained, reaching 80% at 72 h. The mats exhibited concentration-dependent antibacterial activity against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) and high cytocompatibility (105.6-116.5%). In vivo, RA mats accelerated wound closure to 97% by Day 15, enhanced collagen deposition (75%), reduced inflammation (18%), and suppressed TNF-α and interleukin-6 (IL-6) by up to 85 and 95%, respectively. By integration of phytochemicals from renewable plant sources with water-soluble and biocompatible polymers, this study contributes to the development of sustainable wound-care materials. RA-based nanofibers are promising multifunctional wound-dressing materials.