DFT and Spectroscopic Studies of Allantoin - A Multifunctional Bioactive Compound

Allantoin, a multifunctional bioactive compound widely employed in dermatological formulations, was investigated through comparative spectroscopic and computational analysis in its pure powder form and in Kelo coat gel. Fourier Transform Infrared (FTIR) and Raman spectra confirmed the ureido?imide functional groups, with formulation-dependent band shifts indicating hydrogen bonding and matrix interactions. Density Functional Theory (DFT) calculations provided scaled vibrational assignments consistent with experiment, while frontier orbital analysis revealed a HOMO-LUMO gap of 4.95 eV, supporting photostability and controlled reactivity. Electrostatic potential mapping identified carbonyl oxygens and carbons as key sites for hydrogen bonding. Thermodynamic studies highlighted vibrational contributions, consistent with rich IR/Raman activity. Time-dependent DFT (TD-DFT) simulations reproduced UV?Vis absorption maxima, validating solvent-dependent spectral shifts. Molecular docking with collagen (PDB ID: 1BKV) demonstrated stable non-covalent interactions via hydrogen bonds and van der Waals contacts. These findings confirm allantoin?s preserved functional identity in topical gel formulations and reinforce its biomedical suitability for wound healing and scar modulation.