In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins

We report detailed computational studies of betulin — a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were studied by the density functional theory (DFT) calculations...

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Detalles Bibliográficos
Autores principales: Burkhanova, Tatyana M., Krysantieva, Alena I., Babashkina, Maria G., Konyaeva, Irina A., Monina, Lyudmila N., Goncharenko, Anastasiya N., Safin, Damir A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2022
Materias:
Original Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9607775/
https://www.ncbi.nlm.nih.gov/pubmed/36320318
http://dx.doi.org/10.1007/s11224-022-02079-8

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