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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Detalles Bibliográficos
Autores principales: Belhocine, Youghourta, Rahali, Seyfeddine, Allal, Hamza, Assaba, Ibtissem Meriem, Ghoniem, Monira Galal, Ali, Fatima Adam Mohamed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8708408/
https://www.ncbi.nlm.nih.gov/pubmed/34946702
http://dx.doi.org/10.3390/molecules26247622

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8708408/
https://www.ncbi.nlm.nih.gov/pubmed/34946702
http://dx.doi.org/10.3390/molecules26247622

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