Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2

Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2

In the present work, a computational study of the chemical reactivity of alliin at the X/DGDZVP level of theory (where X is B3LYP, M06, M06L or wB97XD) was performed. The distribution of active sites on alliin was determined by evaluating the Fukui function. For electrophilic attacks, the more react...

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Bibliographic Details
Main Authors: López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz
Format: Article
Language:English
Published: Serbian Chemical Society 2024-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
fukui function
molecular docking
non-covalent
Online Access:https://doiserbia.nb.rs/img/doi/0352-5139/2024/0352-51392300078L.pdf
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