The impact of structural bioinformatics tools and resources on SARS-CoV-2 research and therapeutic strategies.

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Version: Final published version
License: Not specified
Serval ID
serval:BIB_C745D183BB85
Type
Article: article from journal or magazin.
Publication sub-type
Review (review): journal as complete as possible of one specific subject, written based on exhaustive analyses from published work.
Collection
Publications
Institution
Title
The impact of structural bioinformatics tools and resources on SARS-CoV-2 research and therapeutic strategies.
Journal
Briefings in bioinformatics
Author(s)
Waman V.P., Sen N., Varadi M., Daina A., Wodak S.J., Zoete V., Velankar S., Orengo C.
ISSN
1477-4054 (Electronic)
ISSN-L
1467-5463
Publication state
Published
Issued date
22/03/2021
Peer-reviewed
Oui
Volume
22
Number
2
Pages
742-768
Language
english
Notes
Publication types: Journal Article ; Review
Publication Status: ppublish
Abstract
SARS-CoV-2 is the causative agent of COVID-19, the ongoing global pandemic. It has posed a worldwide challenge to human health as no effective treatment is currently available to combat the disease. Its severity has led to unprecedented collaborative initiatives for therapeutic solutions against COVID-19. Studies resorting to structure-based drug design for COVID-19 are plethoric and show good promise. Structural biology provides key insights into 3D structures, critical residues/mutations in SARS-CoV-2 proteins, implicated in infectivity, molecular recognition and susceptibility to a broad range of host species. The detailed understanding of viral proteins and their complexes with host receptors and candidate epitope/lead compounds is the key to developing a structure-guided therapeutic design. Since the discovery of SARS-CoV-2, several structures of its proteins have been determined experimentally at an unprecedented speed and deposited in the Protein Data Bank. Further, specialized structural bioinformatics tools and resources have been developed for theoretical models, data on protein dynamics from computer simulations, impact of variants/mutations and molecular therapeutics. Here, we provide an overview of ongoing efforts on developing structural bioinformatics tools and resources for COVID-19 research. We also discuss the impact of these resources and structure-based studies, to understand various aspects of SARS-CoV-2 infection and therapeutic development. These include (i) understanding differences between SARS-CoV-2 and SARS-CoV, leading to increased infectivity of SARS-CoV-2, (ii) deciphering key residues in the SARS-CoV-2 involved in receptor-antibody recognition, (iii) analysis of variants in host proteins that affect host susceptibility to infection and (iv) analyses facilitating structure-based drug and vaccine design against SARS-CoV-2.
Keywords
Antiviral Agents/therapeutic use, COVID-19/drug therapy, COVID-19/virology, Computational Biology, Humans, Protein Conformation, SARS-CoV-2/isolation & purification, Viral Proteins/chemistry, SARS-CoV-2, mutation/variation, protein 3D structures, structural bioinformatics, structure prediction, therapeutics
Pubmed
Open Access
Yes
Create date
29/12/2020 14:44
Last modification date
25/01/2024 8:44
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