Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches

Structural, optoelectronic, and biological properties of tetrahydroaltersolanol (C(16)H(20)O(7)) and fluorinated derivatives are calculated using density functional theory (DFT) and molecular docking approaches. It is shown that the pure C(16)H(20)O(7) molecule has a direct HOMO–LUMO energy gap abou...

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Detalles Bibliográficos
Autores principales: Azadparvar, Maliheh, Kheirabadi, M., Aliabad, H. A. Rahnamaye
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9550597/
https://www.ncbi.nlm.nih.gov/pubmed/36217060
http://dx.doi.org/10.1007/s00894-022-05340-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9550597/
https://www.ncbi.nlm.nih.gov/pubmed/36217060
http://dx.doi.org/10.1007/s00894-022-05340-3

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