Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)

Abstract

Polyester dendrimers are mostly non-toxic and this advantage besides biodegradability gives them a great chance of success in the field of drug delivery. This study investigates electronic and structural characteristics of ibuprofen complexation with polyester G1 dendrimer using DFT calculations. Optimized structural geometries, interaction energies, NMR, NBO, and AIM analyses, revealed that the stability of G1:Ibu complex could be attributed to the intermolecular hydrogen bonds formed between the functional groups of polyester G1 dendrimer and ibuprofen molecule. All calculations were repeated using a self-consistent reaction field (SCRF) and polarizable continuum model (PCM) to consider implicit solvent effects and the outcomes were in line with gas phase calculations.