Fabrication, characterization, and application of wound dressing based on PVP/PVA nanofibers containing β-cyclodextrin/curcumin complex: From in silico to in vitro studies

Abstract

The β-cyclodextrin-curcumin (β-CD-Cur) complex was applied in this study to modify the PVP nanofibers. The complexation of the Cur with β-CD was investigated using density functional theory (DFT) and molecular dynamics modeling. Geometries for all compounds were optimized based on DFT-D. Then, in order to adsorb compounds on the substrate, Monte Carlo calculations were used. The physicochemical properties (morphology, surface functional groups, water absorption, water vapor permeability, solubility, and tensile strength) and biological studies such as biocompatibility, blood compatibility, drug release, and antioxidant tests were performed. The Monte Carlo/Molecular Dynamics calculations strongly affirmed the complexation of Cur with β-CD andβ-CD /Cur over the polymer due to negative energies. The obtained results indicated that the β-CD /Cur complex increased the solubility of this compound in an aqueous medium. The amount of drug released reached its maximum in 48 h, which is suitable for wound healing applications. Compared to unmodified nanofibers, the amount of hemolysis decreased significantly, which indicates the favorable effects of introducing the complex and its appropriate blood compatibility for clinical studies. MTT studies showed that modified nanofibers increase cell viability after 24 and 72 h. This increase is directly related to improving the concentration of the complex from 5 to 15%. The current study provides data regarding the interactions between Cur and β-CD and their combination in the polymeric matrix. Moreover, experimental results revealed the promising potential of the fabricated structure as a nanofibrous wound dressing.