The theoretical and experimental study on dicalcium phosphate dehydrate loading with protocatechuic aldehyde

Area of Science:

• Materials Science
• Computational Chemistry
• Pharmacology

Background:

• Dicalcium phosphate dihydrate (DCPD) is a biomaterial with potential applications.
• Protocatechuic aldehyde (Pca) is a water-soluble compound found in Salvia Miltiorrhiza Bunge (SMB), a traditional Chinese medicine.
• Understanding the interaction between biomaterials and medicinal compounds is essential for developing new therapeutic strategies.

Purpose of the Study:

• To investigate the adsorption interaction between DCPD and Pca using molecular dynamics simulations.
• To determine the influence of Pca's functional groups and temperature on the adsorption process.
• To analyze the structural and chemical changes in DCPD upon Pca adsorption.

Main Methods:

• Molecular dynamics (MD) simulations were employed to calculate adsorption energies.
• X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TG) were used for material characterization.
• The effects of Pca's functional groups (aldehyde and hydroxyl) and temperature on adsorption were simulated.

Main Results:

• MD simulations indicated that Pca primarily adsorbs onto the (0 2 0) surface of DCPD.
• The aldehyde group of Pca was found to be more critical for adsorption than the hydroxyl group.
• Temperature did not significantly affect the adsorption process.
• XRD revealed preferential growth of the (0 2 0) crystal surface in DCPD/Pca composites.
• FTIR identified a characteristic Pca peak at 1295 cm⁻¹, and TG determined Pca content in DCPD to be 16%.

Conclusions:

• Molecular dynamics simulation is an effective method for studying material-medicine interactions.
• Pca interacts with DCPD, with preferential adsorption on the (0 2 0) surface driven by the aldehyde group.
• Pca adsorption influences the crystal growth of DCPD without altering its fundamental structure or crystallinity.