Antioxidant properties of Aloe vera components: a DFT theoretical evaluation

@article{Nazifi2019AntioxidantPO,
  title={Antioxidant properties of Aloe vera components: a DFT theoretical evaluation},
  author={S. M. Reza Nazifi and Mohammad Asgharshamsi and M. M. Dehkordi and K. Zborowski},
  journal={Free Radical Research},
  year={2019},
  volume={53},
  pages={922 - 931}
}
Abstract Prediction of the antioxidant activity of three Aloe vera components (aloesone, aloe-emodin, and isoeleutheol) was performed based on density functional theory calculations using the B3LYP hybrid functional and the 6–311++ G** basis set. Calculation of highest occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO), and Egap revealed that aloe-emodin has the lowest Egap value, indicating good antioxidant activity. Also in terms of electron affinity, softness… Expand
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