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Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study
The ongoing global pandemic caused by the human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has infected millions of people and claimed hundreds of thousands of lives. The absence of approved therapeutics to combat this disease threatens the health of all persons on ea...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Hindawi
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7512045/ https://www.ncbi.nlm.nih.gov/pubmed/33029513 http://dx.doi.org/10.1155/2020/5324560 |
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author | Borquaye, Lawrence Sheringham Gasu, Edward Ntim Ampomah, Gilbert Boadu Kyei, Lois Kwane Amarh, Margaret Amerley Mensah, Caleb Nketia Nartey, Daniel Commodore, Michael Adomako, Abigail Kusiwaa Acheampong, Philipina Mensah, Jehoshaphat Oppong Mormor, David Batsa Aboagye, Caleb Impraim |
author_facet | Borquaye, Lawrence Sheringham Gasu, Edward Ntim Ampomah, Gilbert Boadu Kyei, Lois Kwane Amarh, Margaret Amerley Mensah, Caleb Nketia Nartey, Daniel Commodore, Michael Adomako, Abigail Kusiwaa Acheampong, Philipina Mensah, Jehoshaphat Oppong Mormor, David Batsa Aboagye, Caleb Impraim |
author_sort | Borquaye, Lawrence Sheringham |
collection | PubMed |
description | The ongoing global pandemic caused by the human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has infected millions of people and claimed hundreds of thousands of lives. The absence of approved therapeutics to combat this disease threatens the health of all persons on earth and could cause catastrophic damage to society. New drugs are therefore urgently required to bring relief to people everywhere. In addition to repurposing existing drugs, natural products provide an interesting alternative due to their widespread use in all cultures of the world. In this study, alkaloids from Cryptolepis sanguinolenta have been investigated for their ability to inhibit two of the main proteins in SARS-CoV-2, the main protease and the RNA-dependent RNA polymerase, using in silico methods. Molecular docking was used to assess binding potential of the alkaloids to the viral proteins whereas molecular dynamics was used to evaluate stability of the binding event. The results of the study indicate that all 13 alkaloids bind strongly to the main protease and RNA-dependent RNA polymerase with binding energies ranging from -6.7 to -10.6 kcal/mol. In particular, cryptomisrine, cryptospirolepine, cryptoquindoline, and biscryptolepine exhibited very strong inhibitory potential towards both proteins. Results from the molecular dynamics study revealed that a stable protein-ligand complex is formed upon binding. Alkaloids from Cryptolepis sanguinolenta therefore represent a promising class of compounds that could serve as lead compounds in the search for a cure for the corona virus disease. |
format | Online Article Text |
id | pubmed-7512045 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Hindawi |
record_format | MEDLINE/PubMed |
spelling | pubmed-75120452020-10-06 Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study Borquaye, Lawrence Sheringham Gasu, Edward Ntim Ampomah, Gilbert Boadu Kyei, Lois Kwane Amarh, Margaret Amerley Mensah, Caleb Nketia Nartey, Daniel Commodore, Michael Adomako, Abigail Kusiwaa Acheampong, Philipina Mensah, Jehoshaphat Oppong Mormor, David Batsa Aboagye, Caleb Impraim Biomed Res Int Research Article The ongoing global pandemic caused by the human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has infected millions of people and claimed hundreds of thousands of lives. The absence of approved therapeutics to combat this disease threatens the health of all persons on earth and could cause catastrophic damage to society. New drugs are therefore urgently required to bring relief to people everywhere. In addition to repurposing existing drugs, natural products provide an interesting alternative due to their widespread use in all cultures of the world. In this study, alkaloids from Cryptolepis sanguinolenta have been investigated for their ability to inhibit two of the main proteins in SARS-CoV-2, the main protease and the RNA-dependent RNA polymerase, using in silico methods. Molecular docking was used to assess binding potential of the alkaloids to the viral proteins whereas molecular dynamics was used to evaluate stability of the binding event. The results of the study indicate that all 13 alkaloids bind strongly to the main protease and RNA-dependent RNA polymerase with binding energies ranging from -6.7 to -10.6 kcal/mol. In particular, cryptomisrine, cryptospirolepine, cryptoquindoline, and biscryptolepine exhibited very strong inhibitory potential towards both proteins. Results from the molecular dynamics study revealed that a stable protein-ligand complex is formed upon binding. Alkaloids from Cryptolepis sanguinolenta therefore represent a promising class of compounds that could serve as lead compounds in the search for a cure for the corona virus disease. Hindawi 2020-09-22 /pmc/articles/PMC7512045/ /pubmed/33029513 http://dx.doi.org/10.1155/2020/5324560 Text en Copyright © 2020 Lawrence Sheringham Borquaye et al. https://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Borquaye, Lawrence Sheringham Gasu, Edward Ntim Ampomah, Gilbert Boadu Kyei, Lois Kwane Amarh, Margaret Amerley Mensah, Caleb Nketia Nartey, Daniel Commodore, Michael Adomako, Abigail Kusiwaa Acheampong, Philipina Mensah, Jehoshaphat Oppong Mormor, David Batsa Aboagye, Caleb Impraim Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title | Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title_full | Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title_fullStr | Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title_full_unstemmed | Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title_short | Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study |
title_sort | alkaloids from cryptolepis sanguinolenta as potential inhibitors of sars-cov-2 viral proteins: an in silico study |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7512045/ https://www.ncbi.nlm.nih.gov/pubmed/33029513 http://dx.doi.org/10.1155/2020/5324560 |
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