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A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment
The inhibitory potential of Artemisia annua, a well-known antimalarial herb, against several viruses, including the coronavirus, is increasingly gaining recognition. The plant extract has shown significant activity against both the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and the nov...
Autores principales: | , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9240657/ https://www.ncbi.nlm.nih.gov/pubmed/35783612 http://dx.doi.org/10.3389/fmed.2022.907583 |
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author | Johnson, Titilayo Omolara Adegboyega, Abayomi Emmanuel Ojo, Oluwafemi Adeleke Yusuf, Amina Jega Iwaloye, Opeyemi Ugwah-Oguejiofor, Chinenye Jane Asomadu, Rita Onyekachukwu Chukwuma, Ifeoma Felicia Ejembi, Stephen Adakole Ugwuja, Emmanuel Ike Alotaibi, Saqer S. Albogami, Sarah M. Batiha, Gaber El-Saber Rajab, Bodour S. Conte-Junior, Carlos Adam |
author_facet | Johnson, Titilayo Omolara Adegboyega, Abayomi Emmanuel Ojo, Oluwafemi Adeleke Yusuf, Amina Jega Iwaloye, Opeyemi Ugwah-Oguejiofor, Chinenye Jane Asomadu, Rita Onyekachukwu Chukwuma, Ifeoma Felicia Ejembi, Stephen Adakole Ugwuja, Emmanuel Ike Alotaibi, Saqer S. Albogami, Sarah M. Batiha, Gaber El-Saber Rajab, Bodour S. Conte-Junior, Carlos Adam |
author_sort | Johnson, Titilayo Omolara |
collection | PubMed |
description | The inhibitory potential of Artemisia annua, a well-known antimalarial herb, against several viruses, including the coronavirus, is increasingly gaining recognition. The plant extract has shown significant activity against both the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and the novel SARS-CoV-2 that is currently ravaging the world. It is therefore necessary to evaluate individual chemicals of the plant for inhibitory potential against SARS-CoV-2 for the purpose of designing drugs for the treatment of COVID-19. In this study, we employed computational techniques comprising molecular docking, binding free energy calculations, pharmacophore modeling, induced-fit docking, molecular dynamics simulation, and ADMET predictions to identify potential inhibitors of the SARS-CoV-2 main protease (M(pro)) from 168 bioactive compounds of Artemisia annua. Rhamnocitrin, isokaempferide, kaempferol, quercimeritrin, apigenin, penduletin, isoquercitrin, astragalin, luteolin-7-glucoside, and isorhamnetin were ranked the highest, with docking scores ranging from −7.84 to −7.15 kcal/mol compared with the −6.59 kcal/mol demonstrated by the standard ligand. Rhamnocitrin, Isokaempferide, and kaempferol, like the standard ligand, interacted with important active site amino acid residues like HIS 41, CYS 145, ASN 142, and GLU 166, among others. Rhamnocitrin demonstrated good stability in the active site of the protein as there were no significant conformational changes during the simulation process. These compounds also possess acceptable druglike properties and a good safety profile. Hence, they could be considered for experimental studies and further development of drugs against COVID-19. |
format | Online Article Text |
id | pubmed-9240657 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-92406572022-06-30 A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment Johnson, Titilayo Omolara Adegboyega, Abayomi Emmanuel Ojo, Oluwafemi Adeleke Yusuf, Amina Jega Iwaloye, Opeyemi Ugwah-Oguejiofor, Chinenye Jane Asomadu, Rita Onyekachukwu Chukwuma, Ifeoma Felicia Ejembi, Stephen Adakole Ugwuja, Emmanuel Ike Alotaibi, Saqer S. Albogami, Sarah M. Batiha, Gaber El-Saber Rajab, Bodour S. Conte-Junior, Carlos Adam Front Med (Lausanne) Medicine The inhibitory potential of Artemisia annua, a well-known antimalarial herb, against several viruses, including the coronavirus, is increasingly gaining recognition. The plant extract has shown significant activity against both the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and the novel SARS-CoV-2 that is currently ravaging the world. It is therefore necessary to evaluate individual chemicals of the plant for inhibitory potential against SARS-CoV-2 for the purpose of designing drugs for the treatment of COVID-19. In this study, we employed computational techniques comprising molecular docking, binding free energy calculations, pharmacophore modeling, induced-fit docking, molecular dynamics simulation, and ADMET predictions to identify potential inhibitors of the SARS-CoV-2 main protease (M(pro)) from 168 bioactive compounds of Artemisia annua. Rhamnocitrin, isokaempferide, kaempferol, quercimeritrin, apigenin, penduletin, isoquercitrin, astragalin, luteolin-7-glucoside, and isorhamnetin were ranked the highest, with docking scores ranging from −7.84 to −7.15 kcal/mol compared with the −6.59 kcal/mol demonstrated by the standard ligand. Rhamnocitrin, Isokaempferide, and kaempferol, like the standard ligand, interacted with important active site amino acid residues like HIS 41, CYS 145, ASN 142, and GLU 166, among others. Rhamnocitrin demonstrated good stability in the active site of the protein as there were no significant conformational changes during the simulation process. These compounds also possess acceptable druglike properties and a good safety profile. Hence, they could be considered for experimental studies and further development of drugs against COVID-19. Frontiers Media S.A. 2022-06-15 /pmc/articles/PMC9240657/ /pubmed/35783612 http://dx.doi.org/10.3389/fmed.2022.907583 Text en Copyright © 2022 Johnson, Adegboyega, Ojo, Yusuf, Iwaloye, Ugwah-Oguejiofor, Asomadu, Chukwuma, Ejembi, Ugwuja, Alotaibi, Albogami, Batiha, Rajab and Conte-Junior. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Medicine Johnson, Titilayo Omolara Adegboyega, Abayomi Emmanuel Ojo, Oluwafemi Adeleke Yusuf, Amina Jega Iwaloye, Opeyemi Ugwah-Oguejiofor, Chinenye Jane Asomadu, Rita Onyekachukwu Chukwuma, Ifeoma Felicia Ejembi, Stephen Adakole Ugwuja, Emmanuel Ike Alotaibi, Saqer S. Albogami, Sarah M. Batiha, Gaber El-Saber Rajab, Bodour S. Conte-Junior, Carlos Adam A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title | A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title_full | A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title_fullStr | A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title_full_unstemmed | A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title_short | A Computational Approach to Elucidate the Interactions of Chemicals From Artemisia annua Targeted Toward SARS-CoV-2 Main Protease Inhibition for COVID-19 Treatment |
title_sort | computational approach to elucidate the interactions of chemicals from artemisia annua targeted toward sars-cov-2 main protease inhibition for covid-19 treatment |
topic | Medicine |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9240657/ https://www.ncbi.nlm.nih.gov/pubmed/35783612 http://dx.doi.org/10.3389/fmed.2022.907583 |
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