Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study

SARS-CoV-2 is the pathogen agent of the new corona virus disease that appeared at the end of 2019 in China. There is, currently, no effective treatment against COVID-19. We report in this study a molecular docking study of ten Aloe vera molecules with the main protease (3CLpro) responsible for the r...

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Detalles Bibliográficos
Autores principales: Mpiana, Pius T., Ngbolua, Koto-te-Nyiwa, Tshibangu, Damien S.T., Kilembe, Jason T., Gbolo, Benjamin Z., Mwanangombo, Domaine T., Inkoto, Clement L., Lengbiye, Emmanuel M., Mbadiko, Clement M., Matondo, Aristote, Bongo, Gedeon N., Tshilanda, Dorothée D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2020
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7833182/
https://www.ncbi.nlm.nih.gov/pubmed/33518775
http://dx.doi.org/10.1016/j.cplett.2020.137751
Descripción
Sumario:SARS-CoV-2 is the pathogen agent of the new corona virus disease that appeared at the end of 2019 in China. There is, currently, no effective treatment against COVID-19. We report in this study a molecular docking study of ten Aloe vera molecules with the main protease (3CLpro) responsible for the replication of coronaviruses. The outcome of their molecular simulation and ADMET properties reveal three potential inhibitors of the enzyme (ligands 6, 1 and 8) with a clear preference of ligand 6 that has the highest binding energy (−7.9 kcal/mol) and fully obeys the Lipinski’s rule of five.

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