Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (M(pro)): DFT, QSAR, molecular docking, and in silico toxicity analysis

In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M(pro)) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we hav...

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Detalles Bibliográficos
Autores principales: Mohapatra, Ranjan K., Perekhoda, Lina, Azam, Mohammad, Suleiman, Marharyta, Sarangi, Ashish K., Semenets, Anton, Pintilie, Lucia, Al-Resayes, Saud I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2021
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7765764/
https://www.ncbi.nlm.nih.gov/pubmed/33390681
http://dx.doi.org/10.1016/j.jksus.2020.101315

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7765764/
https://www.ncbi.nlm.nih.gov/pubmed/33390681
http://dx.doi.org/10.1016/j.jksus.2020.101315

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