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Conceptual DFT indices calculation of anthocyanidins; HOMO & LUMO energy, chemical hardness (η), chemical softness (S), electronegativity (χ), electrophilicity (ω), and nucleophilicity index (N).

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posted on 2023-07-19, 17:36 authored by Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi
<p>Conceptual DFT indices calculation of anthocyanidins; HOMO & LUMO energy, chemical hardness (η), chemical softness (S), electronegativity (χ), electrophilicity (ω), and nucleophilicity index (N).</p>

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    quantum chemical propertieslower rmsf valuesderived natural productsdensity functional theoryblind docking resultsdel ), cyanidinblind docking methodshowing high gkrpmolecular dynamics studymolecular docking studyindicating pelargonidin abilityhigh binding affinityf1p complex stabilitypotential gkrp inhibitorsmolecular insightsgbsa methodcya ),pivotal gkkey residuesinteracting residuesinhibitory potentialinactive conformationgk bindingalso identified

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