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In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS
Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays. Tecoma is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an in silico exploration of some phytocompounds in Tecoma species...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9058143/ https://www.ncbi.nlm.nih.gov/pubmed/35514923 http://dx.doi.org/10.1039/d0ra08997d |
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author | El Hawary, Seham S. Khattab, Amira R. Marzouk, Hanan S. El Senousy, Amira S. Alex, Mariam G. A. Aly, Omar M. Teleb, Mohamed Abdelmohsen, Usama Ramadan |
author_facet | El Hawary, Seham S. Khattab, Amira R. Marzouk, Hanan S. El Senousy, Amira S. Alex, Mariam G. A. Aly, Omar M. Teleb, Mohamed Abdelmohsen, Usama Ramadan |
author_sort | El Hawary, Seham S. |
collection | PubMed |
description | Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays. Tecoma is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an in silico exploration of some phytocompounds in Tecoma species cultivated in Egypt, namely Tecoma capensis and its four varieties i.e. yellow, harmony, pink and red, T. grandiflora Loisel., T. radicans L., and one hybrid i.e. Tecoma × smithii W. Watson. LC/MS-based metabolite profiling of the studied Tecoma plants resulted in the dereplication of 12 compounds (1–12) belonging to different phytochemical classes viz. alkaloids, iridoids, flavonoids and fatty acid esters. The in silico inhibitory action of these compounds against SARS-CoV-2 spike protein C-terminal domain in complex with human ACE2 was assessed via molecular docking. Succinic acid decyl-3-oxobut-2-yl ester (10), a fatty acid ester, possessed the best binding affinity (−6.77 kcal mol(−1)), as compared to hesperidin (13) (−7.10 kcal mol(−1)). |
format | Online Article Text |
id | pubmed-9058143 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90581432022-05-04 In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS El Hawary, Seham S. Khattab, Amira R. Marzouk, Hanan S. El Senousy, Amira S. Alex, Mariam G. A. Aly, Omar M. Teleb, Mohamed Abdelmohsen, Usama Ramadan RSC Adv Chemistry Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays. Tecoma is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an in silico exploration of some phytocompounds in Tecoma species cultivated in Egypt, namely Tecoma capensis and its four varieties i.e. yellow, harmony, pink and red, T. grandiflora Loisel., T. radicans L., and one hybrid i.e. Tecoma × smithii W. Watson. LC/MS-based metabolite profiling of the studied Tecoma plants resulted in the dereplication of 12 compounds (1–12) belonging to different phytochemical classes viz. alkaloids, iridoids, flavonoids and fatty acid esters. The in silico inhibitory action of these compounds against SARS-CoV-2 spike protein C-terminal domain in complex with human ACE2 was assessed via molecular docking. Succinic acid decyl-3-oxobut-2-yl ester (10), a fatty acid ester, possessed the best binding affinity (−6.77 kcal mol(−1)), as compared to hesperidin (13) (−7.10 kcal mol(−1)). The Royal Society of Chemistry 2020-11-26 /pmc/articles/PMC9058143/ /pubmed/35514923 http://dx.doi.org/10.1039/d0ra08997d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/ |
spellingShingle | Chemistry El Hawary, Seham S. Khattab, Amira R. Marzouk, Hanan S. El Senousy, Amira S. Alex, Mariam G. A. Aly, Omar M. Teleb, Mohamed Abdelmohsen, Usama Ramadan In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title |
In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title_full |
In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title_fullStr |
In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title_full_unstemmed |
In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title_short |
In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS |
title_sort | in silico identification of sars-cov-2 spike (s) protein–ace2 complex inhibitors from eight tecoma species and cultivars analyzed by lc-ms |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9058143/ https://www.ncbi.nlm.nih.gov/pubmed/35514923 http://dx.doi.org/10.1039/d0ra08997d |
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