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Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study

Since the outbreak of COVID-19, this virus has been constantly mutating. The latest mutant Omicron has been identified as VOC by WHO. The main reason for its concern is the mutation of 46 amino acids in spike protein, which has brought the global epidemic prevention into another difficulty. Herbal a...

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Autores principales: Liu, Ju-Zhao, Lyu, Hong-Chang, Fu, Yu-Jie, Cui, Qi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9014638/
https://www.ncbi.nlm.nih.gov/pubmed/35462797
http://dx.doi.org/10.1016/j.arabjc.2022.103916
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author Liu, Ju-Zhao
Lyu, Hong-Chang
Fu, Yu-Jie
Cui, Qi
author_facet Liu, Ju-Zhao
Lyu, Hong-Chang
Fu, Yu-Jie
Cui, Qi
author_sort Liu, Ju-Zhao
collection PubMed
description Since the outbreak of COVID-19, this virus has been constantly mutating. The latest mutant Omicron has been identified as VOC by WHO. The main reason for its concern is the mutation of 46 amino acids in spike protein, which has brought the global epidemic prevention into another difficulty. Herbal aromatic plant Amomum tsao-ko was excavated from formula 1 and 2 for the treatment of COVID-19 in China, and its active components were extracted and identified. Molecular dynamics simulation and Fpocket were applied to find the key sites on RBD(Omicron), and molecular docking was also used to reveal the interaction between A. tsao-ko essential oil (AEO) and RBD(Omicron). The AEO components were analyzed and identified by GC/Q-TOF MS. There were 20 kinds of AEO with a relative area percentage of more than 1%, and they were related to the three active centres of RBD(Omicron). In this study, virtual screening was used to mine the essential oil components of medicinal plants, and it was found that the components could interact with the spike protein RBD in aerosol to block the interaction of RBD and hACE2, thus cutting off the transmission route and protecting the host. This study has certain guiding significance in the modernization of Traditional Chinese medicine and the prevention of COVID-19.
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spelling pubmed-90146382022-04-18 Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study Liu, Ju-Zhao Lyu, Hong-Chang Fu, Yu-Jie Cui, Qi Arab J Chem Original Article Since the outbreak of COVID-19, this virus has been constantly mutating. The latest mutant Omicron has been identified as VOC by WHO. The main reason for its concern is the mutation of 46 amino acids in spike protein, which has brought the global epidemic prevention into another difficulty. Herbal aromatic plant Amomum tsao-ko was excavated from formula 1 and 2 for the treatment of COVID-19 in China, and its active components were extracted and identified. Molecular dynamics simulation and Fpocket were applied to find the key sites on RBD(Omicron), and molecular docking was also used to reveal the interaction between A. tsao-ko essential oil (AEO) and RBD(Omicron). The AEO components were analyzed and identified by GC/Q-TOF MS. There were 20 kinds of AEO with a relative area percentage of more than 1%, and they were related to the three active centres of RBD(Omicron). In this study, virtual screening was used to mine the essential oil components of medicinal plants, and it was found that the components could interact with the spike protein RBD in aerosol to block the interaction of RBD and hACE2, thus cutting off the transmission route and protecting the host. This study has certain guiding significance in the modernization of Traditional Chinese medicine and the prevention of COVID-19. The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2022-07 2022-04-18 /pmc/articles/PMC9014638/ /pubmed/35462797 http://dx.doi.org/10.1016/j.arabjc.2022.103916 Text en © 2022 The Author(s) 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 Original Article
Liu, Ju-Zhao
Lyu, Hong-Chang
Fu, Yu-Jie
Cui, Qi
Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title_full Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title_fullStr Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title_full_unstemmed Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title_short Amomum tsao-ko essential oil, a novel anti-COVID-19 Omicron spike protein natural products: A computational study
title_sort amomum tsao-ko essential oil, a novel anti-covid-19 omicron spike protein natural products: a computational study
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9014638/
https://www.ncbi.nlm.nih.gov/pubmed/35462797
http://dx.doi.org/10.1016/j.arabjc.2022.103916
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