Estudio computacional de los componentes mayoritarios de la estevia (Esteviosido y Rebaudiósido A) y su interacción con metales iónicos de interés bioquímico

In this work, the interaction of metal ions of biological interest with the hydroxyl and ether functional groups present in the chemical structure of stevioside was studied using the ONIOM layering method. The high layer described the metal and the target functional groups at the DFT B3LYP/LANL2DZ t...

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Bibliographic Details
Main Authors:	Enriquez Ramos, Juan Diego, Enríquez Ramos Juan Diego
Other Authors:	Buendia Atencio, Cristian
Format:	Trabajo de grado (Pregrado y/o Especialización)
Language:	spa
Published:	Universidad Antonio Nariño 2024
Subjects:	Estevia Metales alcalinos y alcalinotérreos Química Computacional DFT ONIOM Stevia Alkali and Alkaline Earth Metals Computational Chemistry
Online Access:	https://repositorio.uan.edu.co/handle/123456789/11833
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Summary:	In this work, the interaction of metal ions of biological interest with the hydroxyl and ether functional groups present in the chemical structure of stevioside was studied using the ONIOM layering method. The high layer described the metal and the target functional groups at the DFT B3LYP/LANL2DZ theoretical level, while the low layer corresponded to the external section of the molecular system at the semi-empirical PM6 level. The initial optimization performed with the DFTB3LYP/6-311G(d,p) level for the structures showed high structural similarity for stevioside and rebaudioside A, with RMSD values of 0.32Å and 1.42Å, respectively.