Exploring curcumin interaction with PLGA nanoparticles via various functional groups: A dispersion-corrected density functional theory and molecular dynamics simulation approach

Density functional theory (DFT)-D3 dispersion corrections and molecular dynamic (MD) techniques were used to research how curcumin (CUR) and poly (lactic-co-glycolic acid) (PLGA) interact in the water phase. Relaxation based on machine learning (ML) algorithms was used to identify the state configuration that was the most stable. The electronic, optical, and infrared (IR) vibrational properties of the studied configurations were then computed. The findings show that since PLGA nanoparticle can transport CUR via chemical interactions, the binding energy of CUR through carbonyl group to PLGA is about −1.092 eV (complex A). The theoretical IR spectrum supports the observation that the functional groups of CUR interacting with PLGA undergo changes, which is consistent with the experimental data. Hence, the Bader charge analysis indicates a charge of about 0.14 (complex A) and 0.17 (complex B) |e| transferred from the PLGA to CUR. The charges in CUR exhibit strong charge transfer to the PLGA structure. The calculated results of the CUR-PLGA complex match the main peak in the 500–580 nm range observed in experiments, and the stable optimal optical absorption diagram aligns with the reported spectra. The total density of states (TDOS) of the studied configurations shows that CUR is having an impact on the HOMO and LUMO levels. The PLGA nanoparticle demonstrates a higher sensitivity (86%) towards the presence of CUR in complex D compared to complex B (67%), which can be attributed to the change in the energy gap. This low adsorption energy and high sensitivity suggest that the PLGA nanoparticle indicates its potential to serve as both a carrier and a sensor for detecting CUR in the water phase.