Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes-a DFT study

Area of Science:

• Computational chemistry
• Materials science
• Pharmacology

Background:

• Curcumin (Cur) is a natural compound with antimicrobial properties.
• Poly(lactic-co-glycolic acid) (PLGA) is a biodegradable polymer used in drug delivery.
• Understanding the interaction between Curcumin and PLGA is crucial for optimizing its delivery and efficacy.

Purpose of the Study:

• To investigate the molecular structure and interactions of curcumin-PLGA complexes.
• To computationally assess the antimicrobial activity of these complexes.
• To identify favorable binding sites and interaction energies.

Main Methods:

• Density functional calculations using the M06-2X functional and 6-31+G* basis set.
• Analysis of inter- and intramolecular hydrogen bonds using Natural Bond Orbital (NBO) and Atoms in Molecule (AIM) methods.
• Calculation of condensed Fukui functions to determine reactive sites.

Main Results:

• The interaction between curcumin and the AAT conformer of glycolic acid was found to be the strongest among studied complexes.
• Curcumin-PLGA complexes exhibited lower LUMO energy and density values compared to individual components.
• Calculations suggest enhanced antimicrobial activity in the curcumin-PLGA complex.

Conclusions:

• The study elucidates the molecular interactions governing curcumin-PLGA complex formation.
• Computational findings indicate that PLGA enhances the inherent antimicrobial potential of curcumin.
• The curcumin-PLGA complex demonstrates potential for improved antimicrobial drug delivery systems.