Document Type : Original Article

Authors

• Laleh Khorshidi ¹
• Davood Farmanzadeh ¹
• Sima Esmailpour ²

¹ Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

² Faculty of Chemistry, Shahrood University of Technology, Shahrood, Iran

Abstract

PLGA (poly(lactic-co-glycolic) acid) is a biodegradable copolymer commonly used in drug delivery. It is composed of monomers X and Y, which influence its physical and chemical properties. Incorporating hydrophilic polymers like polyethylene glycol (PEG) into PLGA enhances the circulation half-life of nanoparticles. This study employs computational methods to investigate how variations in the number and arrangement of monomers X and Y, as well as PEG integration, affect PLGA’s properties. Using Density Functional Theory (DFT) calculations, we analyze several physicochemical characteristics, including the energy gap and dipole moment. Our results show that PEG incorporation reduces the energy gap, with configurations like XYXX-PEG-XYXX and XXYYY emerging as promising drug carrier candidates. Furthermore, an increased ratio of X to Y generally elevates the dipole moment, particularly with PEG present, which improves the dipole moment further. Noncovalent interaction analysis indicates that certain PLGA monomers may exhibit beneficial van der Waals interactions, enhancing the sustained release of therapeutic agents.

Keywords

• poly(lactic-co-glycolic) acid
• Monomers
• Density Functional Theory
• Polyethylene glycol
• Non-Covalent Interaction (NCI)
• Dipole moment