Electronic, mechanical, and thermal properties of zirconium dioxide nanotube interacting with poly lactic-co-glycolic acid and chitosan as potential agents in bone tissue engineering: insights from computational approaches

Abstract

For the first time, the interaction of the Poly lactic-co-glycolic acid (PLGA) and Chitosan (CH) with Zirconium dioxide (ZrO₂) nanotube was studied using density functional theory (DFT). The binding energies of the most stable configurations of PLGA and CH monomers absorbed on ZrO₂ were calculated using density functional theory (DFT) methods. The obtained results indicate that both CH and PLGA monomers were chemisorbed on the surface of ZrO₂. The interaction between PLGA and ZrO₂ is stronger than that of CH due to its shorter equilibrium interval and higher binding energy. In addition, the electronic density of states (DOS) of the most stable configuration was computed to estimate the electronic properties of the PLGA/CH absorbed on ZrO₂. Also, the molecular dynamics (MD) simulations were computed to investigate the mechanical properties of all studied compounds in individual and nanocomposite phases. MD simulation revealed that the shear and bulk moduli of PLGA, CH as well as Young's modulus increase upon interacting with the ZrO₂ surface. As a result, the mechanical properties of PLGA and CH are improved by adding ZrO₂ to the polymer matrix. The results showed that the elastic modulus of PLGA and CH nanocomposites decreased with increasing temperature. These findings indicate that PLGA-ZrO₂ nanocomposites have mechanical and thermal properties, suggesting that they could be exploited as potential agents in biomedical sectors such as bone tissue engineering and drug delivery.Communicated by Ramaswamy H. Sarma.

Keywords: Zirconium dioxide nanotube; bone tissue engineering; chitosan; density functional theory; mechanical properties; molecular dynamics simulation; poly lactic-co-glycolic acid.