Molecular Modeling Analysis of Chitosan-Dopamine Blend with Iron Oxide Nanoparticles for Tissue Engineering Applications

Abstract

This study aims to mimic mussel adhesive protein (MAPs) by mussel-inspired metal-coordination chemistry at the polymer−particle interface using iron oxide nanoparticles (Fe3O4 NPs) and catechol−polymer as the building blocks. Catechol group of dopamine conjugates with chitosan backbone and provides additional adhesion strength with tissue surfaces. Molecular modeling, including two different methods, Quantitative structure-activity relationship (QSAR) and molecular electrostatic potential (MESP), was used to study the suggested tissue adhesive's physical and structural properties. Four positions of Fe3O4 NPs to connect with chitosan-dopamine blend were proposed. The third site was preferred by following the bandgap energy (ΔE) results and the total dipole moment (TDM).