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Dissociation Mode of the O–H Bond in Betanidin, pK(a)-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods
Betanidin (Bd) is a nitrogenous metabolite with significant bioactive potential influenced by pH. Its free radical scavenging activity and deprotonation pathway are crucial to studying its physicochemical properties. Motivated by the published discrepancies about the best deprotonation routes in Bd,...
Autores principales: | Ramírez-Velásquez, Iliana María, Bedoya-Calle, Álvaro H., Vélez, Ederley, Caro-Lopera, Francisco J. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9917436/ https://www.ncbi.nlm.nih.gov/pubmed/36769241 http://dx.doi.org/10.3390/ijms24032923 |
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