Comparative Theoretıcal Investigation of the Spectroscopic Properties of Some Food-Derived Phenolic Drug-Candidate Compounds
DOI:
https://doi.org/10.5281/zenodo.20664074Anahtar Kelimeler:
UV–Vis, FTIR, Raman Spectroscopy, In Silico Research, Natural Drug Candidates, Molecular CharacterizationÖzet
Food-derived bioactive compounds are among the important molecules in both functional food technologies and drug development research due to their antioxidant and various biological activities. Spectroscopic methods provide valuable information for understanding the structural properties and biological potential of these compounds. However, the time- and cost-intensive nature of experimental studies has increased the use of theoretical approaches as preliminary evaluation tools. In this study, the spectroscopic properties of food-derived bioactive drug-candidate compounds were theoretically investigated, and the relationships between molecular structure and spectroscopic behavior were comparatively evaluated. Curcumin, Quercetin, Resveratrol, and Catechin were selected as model molecules. The compounds were compared in terms of the number of phenolic hydroxyl groups, the presence of carbonyl functionalities, and the degree of conjugation. In UV–Vis evaluations, π→π* and n→π* electronic transitions were considered; in FTIR evaluations, O–H, C=O, and aromatic C=C vibrations were examined; and in Raman evaluations, aromatic ring systems and conjugated bond structures were taken into account. The theoretical assessments indicated that differences in the degree of conjugation may influence UV–Vis absorption behavior, hydroxyl and carbonyl groups may cause characteristic changes in FTIR spectra, and aromatic systems may exert significant effects on Raman vibrational features. Furthermore, structural characteristics such as the number of hydroxyl groups, aromaticity, and conjugation level were interpreted as being potentially related not only to spectroscopic behavior but also to electron-transfer processes and antioxidant properties. In conclusion, the comparative theoretical investigation conducted in this study demonstrated that UV–Vis, FTIR, and Raman-based approaches can provide useful information for the preliminary characterization of food-derived bioactive drug-candidate compounds. The findings obtained may contribute to the planning of future experimental studies and to more comprehensive investigations of structure–spectroscopy–biological activity relationships.
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