Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics.
Artificial intelligence
COVID-19
Drug targeting
Mathematical modeling
Rational improvement
SARS-CoV-2
Target-based drug discovery
Journal
Molecular aspects of medicine
ISSN: 1872-9452
Titre abrégé: Mol Aspects Med
Pays: England
ID NLM: 7603128
Informations de publication
Date de publication:
06 2023
06 2023
Historique:
received:
14
08
2022
revised:
19
10
2022
accepted:
21
10
2022
medline:
5
4
2023
pubmed:
13
11
2022
entrez:
12
11
2022
Statut:
ppublish
Résumé
With more than 5 million fatalities and close to 300 million reported cases, COVID-19 is the first documented pandemic due to a coronavirus that continues to be a major health challenge. Despite being rapid, uncontrollable, and highly infectious in its spread, it also created incentives for technology development and redefined public health needs and research agendas to fast-track innovations to be translated. Breakthroughs in computational biology peaked during the pandemic with renewed attention to making all cutting-edge technology deliver agents to combat the disease. The demand to develop effective treatments yielded surprising collaborations from previously segregated fields of science and technology. The long-standing pharmaceutical industry's aversion to repurposing existing drugs due to a lack of exponential financial gain was overrun by the health crisis and pressures created by front-line researchers and providers. Effective vaccine development even at an unprecedented pace took more than a year to develop and commence trials. Now the emergence of variants and waning protections during the booster shots is resulting in breakthrough infections that continue to strain health care systems. As of now, every protein of SARS-CoV-2 has been structurally characterized and related host pathways have been extensively mapped out. The research community has addressed the druggability of a multitude of possible targets. This has been made possible due to existing technology for virtual computer-assisted drug development as well as new tools and technologies such as artificial intelligence to deliver new leads. Here in this article, we are discussing advances in the drug discovery field related to target-based drug discovery and exploring the implications of known target-specific agents on COVID-19 therapeutic management. The current scenario calls for more personalized medicine efforts and stratifying patient populations early on for their need for different combinations of prognosis-specific therapeutics. We intend to highlight target hotspots and their potential agents, with the ultimate goal of using rational design of new therapeutics to not only end this pandemic but also uncover a generalizable platform for use in future pandemics.
Identifiants
pubmed: 36371228
pii: S0098-2997(22)00096-6
doi: 10.1016/j.mam.2022.101151
pmc: PMC9613808
pii:
doi:
Substances chimiques
Antiviral Agents
0
Types de publication
Journal Article
Review
Langues
eng
Sous-ensembles de citation
IM
Pagination
101151Informations de copyright
Copyright © 2022 The Authors. Published by Elsevier Ltd.. All rights reserved.
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