A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer

This study investigates the potential interaction of the antihyperlipidemic drug Bezafibrate with Pectin for drug delivery applications, using density functional theory (DFT) calculations. A detailed analysis of the geometrical, structural, electrical, and bonding properties was conducted. This included optimized geometry, adsorption energies, quantum molecular descriptors, topological parameters, and frontier molecular orbitals. The RDG iso-surface plot of the Bezafibrate@Pectin complex revealed that strong hydrogen bonding at two distinct sites with 1.56 Å and 1.73 Å bonds length, plays a critical role in the binding process. The calculated adsorption energy (-81.62 kJ/mol) between Bezafibrate and Pectin demonstrated a favorable binding affinity, suggesting the possibility of enhanced therapeutic efficacy. Further density of state (DOS) analysis indicated that upon adsorption, Bezafibrate undergoes significant electron minor hybridization, leading to marked changes in Pectin's electronic properties and heightened sensitivity to drug binding. The findings highlight that hydrogen bonds between the active sites of Bezafibrate and Pectin are pivotal in the adsorption mechanism of the complex. Additionally, the recovery time was estimated to analyze the interaction mechanism between the bezafibrate drug and pectin, as well as its effect on drug release. These insights contribute to the understanding of Pectin's polysaccharides in biomedical applications, particularly for advanced drug delivery systems.