A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19

A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19

The encapsulation mode of dexamethasone (Dex) into the cavity of β-cyclodextrin (β-CD), as well as its potential as an inhibitor of the COVID-19 main protease, were investigated using density functional theory with the recent dispersion corrections D4 and molecular docking calculations. Independent...

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Bibliographic Details
Main Authors: Youghourta Belhocine, Seyfeddine Rahali, Hamza Allal, Ibtissem Meriem Assaba, Monira Galal Ghoniem, Fatima Adam Mohamed Ali
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Molecules
Subjects:
β-cyclodextrin
dexamethasone
DFT-D4
molecular docking
non-covalent interactions
COVID-19
Online Access:https://www.mdpi.com/1420-3049/26/24/7622

Internet

https://www.mdpi.com/1420-3049/26/24/7622

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