Browsing by Author "Cuesta Hoyos, Sebastián"

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Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors

Meneses, Lorena; Cuesta Hoyos, Sebastián; Salgado Morán, Guillermo; Muñoz C., Patricio; Gerli Candia, Lorena; Mendoza Huizar, Luis H.; Belhassan, Assia (2021)

In the present study, we performed a computational study to gain insights on the binding mode and high affinity of pregabalin, its inactive isomer (R-pregabalin) and gabapentin when modulating voltage-gated calcium channels. ...
Insights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT study

Meneses Olmedo, Lorena Maribel; Cuesta Hoyos, Sebastián; Salgado Moran, Guillermo; Cardona Villada, Wilson; Gerli Candia, Lorena; Mendoza Huizar, Luis H. (2020-11-15)

In this study, a computational DFT study was performed to propose a new acid catalyzed mechanism to produce 5HMF from D-Fructose and D-Tagatose. The reactivity and selectivity towards 5HMF formation were analyzed, and the ...