Enhancement of bioactivity and molecular docking analysis of bioglass loaded zein and sodium alginate composite beads for biomedical applications

Abstract

Abstract This study intends to conduct both in-vitro and in-silico investigations to assess the bioactivity of newly developed zein/sodium alginate (SA) composite beads. These beads, prepared using the dropwise method, were infused with different concentrations (10%, 20%, 30%, and 40%) of bioglass (BG). These BG-loaded zein/SA- composites were formed into beads with calcium chloride (CaCl2, 5%) as a crosslinking agent. The resulting composite beads were characterized using various techniques (XRD, FTIR, SEM, and EDXA) both before and after in vitro testing in Simulated Body Fluid (SBF). A 3D model of zein was constructed using I-TASSER and validated through PROCHECK and ERRAT servers. The interaction forces between the zein protein and sodium alginate were analyzed in silico using molecular docking with Autodock vina and PyMOL software. The results showed that the formation of a hydroxyapatite (HA) layer on the surface of the BG-loaded zein/SA composite beads confirmed their biological activity, which increased with higher BG content. The results suggest that zein/SA composite beads loaded with bioglass (BG), exhibiting good bioactivity, are suitable for use in bio-tissue engineering applications. A molecular docking study revealed that sodium alginate (SA) can interact with zein through van der Waals forces and hydrogen bonds, leading to the formation of stable complexes. This zein/SA complex is well-suited for carrying bioglass (BG) and has potential applications as a drug carrier in a drug delivery system. Based on the results, our study shows that BG-loaded Zein/SA composite beads are bioactive materials, and can be used in tissue engineering and improve the deposition of new HA, consequently enhancing bone generation. In addition, the prepared composite beads can serve as an excellent drug carrier (future work).