A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols
Computational and Theoretical Chemistry（2022）
Abstract
•Theoretical investigation of 15 natural flavonol aglycones.•QM was used to determine the chemical reactivity properties.•Electronic transitions was determined by simulated spectroscopy.•Drug likeness using bioactivity scores, were predicted.
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Key words
DFT,Flavonols,Chemical reactivity properties,Spectroscopy,Bioactivity scores
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