Multifunctional polymer hydrogel films for enhanced wound healing developed through computationally guided design and experimental validation

This study presents the development and typification of multifunctional polymeric films of hydrogel for hemodynamic healing of wounds, with an aim of addressing exquisiteness, infection prevention, and hemodynamic optimization. The solutions of sodium carboxymethyl cellulose (Na-CMC), polyvinylpyrrolidone (PVP), agar, glycerol, and activated carbon (AC) were made in the form of hydrogels containing different concentrations of AC (0–0.5 wt.). A mixed methodology (computational and experimental) was used that incorporated molecular docking, pharmacokinetic modeling, FTIR spectroscopy, swelling, and antimicrobial assays. Molecular docking showed that agar has high binding affinities to major hemostatic proteins, and the binding energies are as follows: fibrin, -11.56 kcal/mol; thrombin, -10.27 kcal/mol; and prothrombin, -9.348 kcal/mol, which shows that agar plays an important role in the acceleration of clot formation. PVP and Na-CMC, on the other hand, displayed moderate interactions (-6.5 to -8.0 kcal/mol), whereas glycerol did not bind with strong forces (-4.2 to -4.5 kcal/mol). Experimentally, incorporation of AC significantly decreased excessive swelling of 360% in control films to 130–170% with AC-loaded films after 24 h, which gave a controlled moist environment and avoided maceration in the tissues. FTIR analysis was used to indicate that AC interacted strongly with the polymer matrix, which increased its structural integrity. Even though inhibition zones were not detected in agar diffusion tests against S. aureus and P. aeruginosa, AC plays an indirect role in the antimicrobial effect by adsorbing toxins and bacterial metabolites. All polymers were predicted to be safe, non-mutagenic, and suitable for topical application with minimal systemic absorption (e.g., intestinal absorption of Na-CMC = 0, skin permeability = -2.736 log Kp). All in all, the combination of agar (haemostasis), AC (structural stability and detoxification), and glycerol (flexibility) led to a hydrogel platform with increased clotting potential, the ability to regulate swelling behavior, and an improved wound environment. These results offer a quantitative and mechanistic framework of the next-generation hydrogel wound dressing development, which should be investigated further in vivo.