期刊
CHEMISTRY & BIODIVERSITY
卷 19, 期 3, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cbdv.202100703
关键词
hydroxypyridin-4-one; density functional theory (DFT); antioxidant; bond dissociation enthalpy; ionization potential
资金
- Pharmaceutical Sciences Research Center of Pharmacy School of Isfahan University of Medical Science and Jagiellonian University in Krakow
The current study used density functional theory calculations to investigate the antioxidant activity of kojic acid and 3-hydroxypyridine-4-one derivatives. The results showed that two compounds, HP3 and HP4, exhibited significant antioxidant activity, and the SPLET mechanism was preferred over other mechanisms.
The current study on the antioxidant activity of kojic acid and 3-hydroxypyridine-4-one derivatives was performed by implementation of density functional theory calculations with the B3LYP hybrid functional and the 6-311++G** basis set in Polarizable Continuum Model of solvation. Compounds under evaluation were previously synthesized by our research group. The DPPH scavenging effect and the IC50 values in mM concentrations were evaluated. Subsequently, various electronic and energetic descriptors such as HOMO and LUMO energy gaps, bonding dissociation enthalpy of an OH bond, ionization potential, electron affinity, hardness, softness, NBOs and spin density of radical and neutral species were used to study antioxidant properties of investigated compounds. The computations detected two compounds, HP3 and HP4, with significant antioxidant activity. Energetic descriptors indicated that the SPLET mechanism is preferred over the other antioxidation mechanism and computational results were in accordance with the experimental results.
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