Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10.

Content Provider	Europe PMC
Author	Zhao, Huilin Liu, Jin He, Lei Zhang, Lichuan Yu, Rilei Kang, Congmin
Copyright Year	2022
Abstract	New variations of SARS-CoV-2 continue to emerge in the global pandemic, which may be resistant to at least some vaccines in COVID-19, indicating that drug and vaccine development must be continuously strengthened. NSP10 plays an essential role in SARS-CoV-2 viral life cycle. It stimulates the enzymatic activities of NSP14-ExoN and NSP16–O-MTase by the formation of NSP10/NSP14 and NSP10/NSP16 complexes. Inhibiting NSP10 can block the binding of NSP10 to NSP14 and NSP16. This study has identified potential natural NSP10 inhibitors from ZINC database. The protein druggable pocket was identified for screening candidates. Molecular docking of the selected compounds was performed and MM-GBSA binding energy was calculated. After ADMET assessment, 4 hits were obtained for favorable druggability. The analysis of site interactions suggested that the hits all had excellent binding. Molecular dynamics studies revealed that selected natural compounds stably bind to NSP10. These compounds were identified as potential leads against NSP10 for the development of strategies to combat SARS-CoV-2 replication and could serve as the basis for further studies.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC9376029&blobtype=pdf
ISSN	0006291X
Journal	Biochemical and Biophysical Research Communications [Biochem Biophys Res Commun]
Volume Number	626
DOI	10.1016/j.bbrc.2022.08.029
PubMed Central reference number	PMC9376029
PubMed reference number	35988295
e-ISSN	10902104
Language	English
Publisher	Elsevier Inc.
Publisher Date	2022-08-14
Access Restriction	Open
Rights License	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. © 2022 Elsevier Inc. All rights reserved.
Subject Keyword	SARS-CoV-2 NSP10 Virtual screening Antiviral agents RNA replication
Content Type	Text
Resource Type	Article
Subject	Cell Biology Molecular Biology Biochemistry Biophysics