Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study

Area of Science:

• Nanotechnology
• Biomedical applications
• Computational chemistry

Background:

• Phytochemical-nanoparticle interactions are vital for nanotechnology and biomedicine.
• Investigated six phytochemicals (Catechin, Limonene, Sabinene, Sinapic Acid, Vanillic Acid, Luteolin 7-O-ß-glucuronide) interacting with Er₂O₃ nanoparticles.
• Focus on binding behavior and stability.

Purpose of the Study:

• To explore the binding affinities and structural stability of selected phytochemicals with Er₂O₃ nanoparticles.
• To understand the role of electronic properties and hydrophilicity-lipophilicity in these interactions.
• To provide insights for designing functionalized phytochemical-based nanomaterials.

Main Methods:

• Density Functional Theory (DFT) calculations for electronic properties (HOMO-LUMO gap, dipole moment, polarizability).
• Molecular Dynamics (MD) simulations (50 ns) to analyze adsorption dynamics on 5 nm Er₂O₃ nanoparticles.
• Evaluation of interaction energies, RMSD, RDF, and water solubility (logS).

Main Results:

• Luteolin, Catechin, and Sinapic Acid demonstrated the highest binding affinities and structural stability with Er₂O₃.
• Balanced hydrophilicity-lipophilicity and favorable electronic properties contribute to strong interactions.
• DFT and MD simulations provided a detailed understanding of the binding mechanisms.

Conclusions:

• Luteolin, Catechin, and Sinapic Acid are promising candidates for functionalizing Er₂O₃ nanoparticles.
• Findings support the development of novel nanomaterials for targeted drug delivery, bioimaging, and photodynamic therapy.
• Computational simulations offer a valuable approach for predicting phytochemical-nanoparticle interactions.