Novel mineralized electrospun chitosan/PVA/TiO 2 nanofibrous composites for potential biomedical applications: computational and experimental insights.

Electrospun nanofibrous materials serve as potential solutions for several biomedical applications as they possess the ability of mimicking the extracellular matrix (ECM) of tissues. Herein, we report on the fabrication of novel nanostructured composite materials for potential use in biomedical applications that require a suitable environment for cellular viability. Anodized TiO 2 nanotubes (TiO 2 NTs) in powder form, with different concentrations, were incorporated as a filler material into a blend of chitosan (Cs) and polyvinyl alcohol (PVA) to synthesize composite polymeric electrospun nanofibrous materials. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy, X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), nanoindentation, Brunauer-Emmett-Teller (BET) analysis, and MTT assay for cell viability techniques were used to characterize the architectural, structural, mechanical, physical, and biological properties of the fabricated materials. Additionally, molecular dynamics (MD) modelling was performed to evaluate the mechanical properties of the polymeric PVA/chitosan matrix upon reinforcing the structure with TiO 2 anatase nanotubes. The Young's modulus, shear and bulk moduli, Poisson's ratio, Lame's constants, and compressibility of these composites have been computed using the COMPASS molecular mechanics force fields. The MD simulations demonstrated that the inclusion of anatase TiO 2 improves the mechanical properties of the composite, which is consistent with our experimental findings. The results revealed that the mineralized material improved the mechanical strength and the physical properties of the composite. Hence, the composite material has potential for use in biomedical applications.