Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation

The quantum chemical properties of 5-hydroxymethylfurfural were investigated using Density Functional Theory alongside vibrational spectroscopy. Key outcomes included optimizing molecular structure, vibrational frequencies, and various molecular parameters. By comparing DFT results with experimental infrared spectra, molecular motion was clarified. Reactive sites were identified through Molecular Electrostatic Potential and Fukui function analyses. Hirshfeld surface analysis revealed insights into the crystal structure’s intermolecular interactions and hydrogen bonding. Time-dependent Density Functional Theory combined with the Polarizable Continuum Model provided Ultraviolet spectra, highlighting charge transfer between the highest occupied and lowest unoccupied molecular orbitals. The compound’s electronegativity (4.7239) and electron affinity were assessed. Biological studies, including drug-likeness evaluations and molecular docking, also demonstrated potential physiological benefits, mainly through the compound’s low binding energy. A 100-nanosecond molecular dynamics simulation of the 5-HMF-4LB4 complex revealed its stability and dynamic behavior through analyses of Root Mean Square Deviation, Root Mean Square Fluctuation, hydrogen bonding, Solvent Accessible Surface Area, and radius of gyration.