Dissociation Mode of the O-H Bond in Betanidin, pK_a-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods.

ABSTRACT: 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, this work explores all possible pathways for proton extractions on that molecule, by using the direct approach method based on pK_a. The complete space of exploration is supported by a linear relation with constant slope, where the pK_a is written in terms of the associated deprotonated molecule energy. The deprotonation rounds 1, …, 6 define groups of parallel linear models with constant slope. The intercepts of the models just depend on the protonated energy for each round

SUBMITTER: Ramirez-Velasquez IM 

PROVIDER: S-EPMC9917436 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature