Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

Abstract

Quantum computational simulations based on density functional theory are employed to investigate the molecular structure of Retinol. Both geometrical parameters and electronic transitions for gas and green solvents are calculated. Characteristic frequencies were identified and band assignments were achieved through normal coordinate analysis. The calculated spectra and a comparative study of the vibrational spectra, which included a variety of vibration modes, were compared with the experimental spectra. A compound’s strong reactivity may be indicated by the bandgap, which also indicates the possibility of further charge exchange through the molecule. Determination of relative electrophilicity/nucleophilicity indices of retinol was undertaken through the prediction of condensed Fukui functions, complemented by the generation of molecular electrostatic potential surface maps. This exploration was validated through meticulous correlation with reduced density gradient and isodensity surface plots. The docking analysis of retinol with different proteins was performed to confirm anti-inflammatory activity. To gain comprehensive insights into macromolecule pliability concerning protein–ligand interactions, an effective molecular dynamics simulation was conducted.

Key words:

• Density functional theory
• molecular docking
• molecular dynamics simulation
• non-covalent interactions

Acknowledgments

The authors express their sincere appreciation to the Researchers Supporting Project Number (RSP2024R70), King Saud University, Riyadh, Saudi Arabia.

Disclosure statement

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