Spectroscopic and computational methods in the characterization of deep eutectic solvent, Gallic acid, and Glycerol

Abstract

Several researchers have shown experimentally that Gallic acid has antioxidant, anti-inflammatory, and anti-aging properties, signifying its value in skin care. Glycerol has properties, such as increasing skin hydration, softening skin, and reducing skin dryness. The present work aims to understand the vibrational and spectroscopic study of the interacting mechanism of Deep Eutectic solvent mixture of Gallic acid and Glycerol. The theoretical analysis is performed using the Density Functional Theory with B3LYP/6-311 + g(d,p) level of theory. The optimized structure and frequency of the monomers and their biomolecular complex are obtained using Gauss view 6.0 and Gaussian16. The vibrational analysis is carried out using Vibrational Energy Distribution Analysis. The Natural Bond Orbital, molecular docking of the Glycerol-Gallic acid complex, and the molecular dynamics simulation of the docked protein-ligand system are carried out to understand the mechanism better. The theoretical and experimental frequencies are found to agree with each other. The Molecular Dynamic simulation analysis predicts that the protein-ligand complexation is relatively stable.

Keywords:

• Density functional theory
• gallic acid
• glycerol
• HOMO-LUMO
• molecular dynamic

Acknowledgments

The work is funded by the SERB-Power Grant project and is thankfully acknowledged. We are thankful to U.G.C. SAP, DRS-II, Department of Physics, Manipur University for providing computational facilities, especially Gaussian 16.

Disclosure statement

No potential conflict of interest was reported by the author(s).