Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies

Density Functional Theory (DFT) and Quantitative Structure-Activity Relationship (QSAR) studies were performed on four benzimidazoles (compounds 1–4) and two benzothiazoles (compounds 5 and 6), previously synthesized by our group. The compounds were also investigated for their binding affinity and i...

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Detalles Bibliográficos
Autores principales: Mohapatra, Ranjan K., Dhama, Kuldeep, El–Arabey, Amr Ahmed, Sarangi, Ashish K., Tiwari, Ruchi, Emran, Talha Bin, Azam, Mohammad, Al-Resayes, Saud I., Raval, Mukesh K., Seidel, Veronique, Abdalla, Mohnad
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/PMC8496942/
https://www.ncbi.nlm.nih.gov/pubmed/34642560
http://dx.doi.org/10.1016/j.jksus.2021.101637

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8496942/
https://www.ncbi.nlm.nih.gov/pubmed/34642560
http://dx.doi.org/10.1016/j.jksus.2021.101637

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