Cargando…
Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations
The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibito...
Autores principales: | , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Mendeleev Communications. Published by ELSEVIER B.V. on behalf of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences.
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9141681/ http://dx.doi.org/10.1016/j.mencom.2022.05.013 |
_version_ | 1784715402484383744 |
---|---|
author | Zhang, Chuanming Zhang, Chao Meng, Yanli Li, Tai Jin, Zhe Hou, Shicheng Hu, Chun |
author_facet | Zhang, Chuanming Zhang, Chao Meng, Yanli Li, Tai Jin, Zhe Hou, Shicheng Hu, Chun |
author_sort | Zhang, Chuanming |
collection | PubMed |
description | The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors. |
format | Online Article Text |
id | pubmed-9141681 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Mendeleev Communications. Published by ELSEVIER B.V. on behalf of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences. |
record_format | MEDLINE/PubMed |
spelling | pubmed-91416812022-05-31 Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations Zhang, Chuanming Zhang, Chao Meng, Yanli Li, Tai Jin, Zhe Hou, Shicheng Hu, Chun Mendeleev Communications Article The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors. Mendeleev Communications. Published by ELSEVIER B.V. on behalf of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences. 2022 2022-05-27 /pmc/articles/PMC9141681/ http://dx.doi.org/10.1016/j.mencom.2022.05.013 Text en © 2022 Mendeleev Communications. Published by ELSEVIER B.V. on behalf of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences. 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 | Article Zhang, Chuanming Zhang, Chao Meng, Yanli Li, Tai Jin, Zhe Hou, Shicheng Hu, Chun Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title | Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title_full | Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title_fullStr | Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title_full_unstemmed | Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title_short | Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations |
title_sort | identification of natural compounds targeting sars-cov-2 mpro by virtual screening and molecular dynamics simulations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9141681/ http://dx.doi.org/10.1016/j.mencom.2022.05.013 |
work_keys_str_mv | AT zhangchuanming identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT zhangchao identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT mengyanli identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT litai identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT jinzhe identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT houshicheng identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations AT huchun identificationofnaturalcompoundstargetingsarscov2mprobyvirtualscreeningandmoleculardynamicssimulations |