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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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
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author 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.
author_facet 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.
author_sort Mpiana, Pius T.
collection PubMed
description 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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spelling pubmed-78331822021-01-26 Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study 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. Chem Phys Lett Research Paper 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. Elsevier B.V. 2020-09 2020-06-30 /pmc/articles/PMC7833182/ /pubmed/33518775 http://dx.doi.org/10.1016/j.cplett.2020.137751 Text en © 2020 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Research Paper
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.
Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title_full Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title_fullStr Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title_full_unstemmed Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title_short Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
title_sort identification of potential inhibitors of sars-cov-2 main protease from aloe vera compounds: a molecular docking study
topic Research Paper
url 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
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