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...

Descripción completa

Detalles Bibliográficos
Autores principales: Zhang, Chuanming, Zhang, Chao, Meng, Yanli, Li, Tai, Jin, Zhe, Hou, Shicheng, Hu, Chun
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