Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COV...

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Detalles Bibliográficos
Autores principales: Ouled Aitouna, Abdelhak, Belghiti, ME., Eşme, Aslı, Anouar, E., Ouled Aitouna, Anass, Zeroual, A., Salah, M., Chekroun, A., Alaoui El Abdallaoui, H. El, Benharref, A., Mazoir, N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Published by Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8133493/
https://www.ncbi.nlm.nih.gov/pubmed/34031619
http://dx.doi.org/10.1016/j.molstruc.2021.130705
Descripción
Sumario:We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COVID-19 and identify promising new targets that merit further investigation. In addition, the epoxidation of Parthenolide 1 using peracids, has been scrutinized within the MEDT at the B3LYP/6–311(d,p) computational level. DFT results showed a high chemoselectivity on the double bond C(3)[bond, double bond]C(4), in full agreement with the experimental outcomes. ELF analysis demonstrated that epoxidation reaction took place through a one-step mechanism, in which the formation of the two new C-O single bonds is somewhat asynchronous.

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