Computational analysis of clindamycin-loaded PLGA and Gly-PLGA carriers in order to enhance drug delivery efficiency using DFT and MD simulation

Abstract

In this study, the potential of clindamycin (CMC) interacting with poly(lactic-co-glycolic acid) (PLGA) and glycine-poly(lactic-co-glycolic acid) (Gly-PLGA) for drug delivery applications was explored using density functional theory (DFT) and molecular dynamic (MD) calculations. Various chemical properties, including electronic structure, infrared (IR) spectra, optical properties, and adsorption energy, were investigated to gain insights into the behavior of these systems. The electronic structures of CMC@PLGA and CMC@Gly-PLGA were examined, revealing significant modifications and suggesting improvements in drug release kinetics and stability. MD simulation reveals the hydrogen bonding interaction between CMC and PLGA molecules, typically within 2 to 3 Å, facilitating effective CMC delivery. The optical and infrared (IR) spectra were analyzed, identifying characteristic absorption and vibrational modes and providing understanding of structural changes and interactions within the drug-polymer system. The adsorption energy between CMC and PLGA was evaluated, showing a favorable binding affinity, which suggests potential for sustained drug release and improved therapeutic efficacy. The density of state (DOS) analysis showed that when CMC is adsorbed, it undergoes strong electron hybridization, leading to significant changes in the electronic properties of PLGA, making it highly sensitive to CMC binding.