A novel approach to bio-mineralization of electrospun PCL scaffolds by protein and hydroxyapatite nanoparticles; molecular dynamics simulation and in-vitro evaluation

The nano-fibrous polycaprolactone (PCL) scaffolds are one of the promising materials for bone tissue engineering. However, the role of protein in the bio-mineralization of PCL fibers is not clear. This study aims to find how a protein (e.g. bovine serum albumin (BSA)) is attached to the hydroxyapatite (HA) nanoparticles (NPs) loaded on the PCL fiber, and it affected the bio-mineralization of a hybrid scaffold. The molecular dynamic (MD) simulation was utilized to explore the protein and HA attachment. The results of MD simulation indicated that the a(b)-planes of HA crystal and glutamic acid (Glu) from BSA molecule have critical roles in attachment together. In the following, the electrospinning method was applied to synthesize the pristine and hybrid PCL scaffolds to evaluate the MD results. The scanning electron microscopy (SEM) images showed that BSA could be successfully attached to the HA NPs, and coiled around the PCL-HA junction confirming the MD simulation. To evaluate the bio-mineralization, the in-vitro immersion test in the simulation body fluid (SBF) solution and the cytocompatibility of scaffolds by the MG63 osteosarcoma cells were studied. The results indicated better osteoconduction and bone regeneration for the hybrid PCL- BSA-HA scaffold because of the synergic effects of HA NPs and BSA protein.