Molecular Modeling of Cell Adhesion Peptides on Hydroxyapatite and TiO<sub>2</sub> Surfaces: Implication in Biomedical Implant Devices
- 1 Department of Chemistry, Narula Institute of Technology, Westbengal University of Technology, Kolkata, India;
- 2 Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, USA.
Abstract
Molecular modeling as a tool in studying peptide-substrate interactions provides insight on peptide adsorption confor mation, adsorption energy, and stability of the peptide-inorganic interface. This work investigates the hydration and interaction of cell-adhesion peptides, specifically RGD and YIGSR, with the hydroxyapatite surface and TiO 2 surface in cluster and periodic boundary condition approaches. The comparison of adsorption energies of RGD and YIGSR on both Hydroxyapatite (HA ) and TiO 2 surfaces rev eal s the similarities in adsorption energy and orientation pattern of pep tides on both surfaces. The models demonstrate that initial peptide orientation affects adsorption energy for both. YIGSR is consistently more strongly adsorbed to HA-(001) surfaces and steps than RGD for both the surfaces. In addi tion, RGD maintained its “hairpin”-like structure during adsorption on a flat HA-(001) surface, and a slightly “relaxed hairpin” structure on TiO 2 (110) surface. Adsorption energies of RGD on TiO 2 (110) surface are significantly more fa vorable compared to HA-(001) surface, suggesting potential role of TiO 2 as biomedical implants when tissue regenera tion occurs via cell signaling.
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