Drug repurposing for COVID-19 using computational screening: Is Fostamatinib/R406 a potential candidate?
COVID-19
COVID-19 symptom analysis
Drug repurposing
Fostamatinib/R406
Molecular docking
nCoV-Human PPIN
Journal
Methods (San Diego, Calif.)
ISSN: 1095-9130
Titre abrégé: Methods
Pays: United States
ID NLM: 9426302
Informations de publication
Date de publication:
07 2022
07 2022
Historique:
received:
09
06
2021
revised:
17
08
2021
accepted:
24
08
2021
pubmed:
30
8
2021
medline:
22
6
2022
entrez:
29
8
2021
Statut:
ppublish
Résumé
With the gradual increase in the COVID-19 mortality rate, there is an urgent need for an effective drug/vaccine. Several drugs like Remdesivir, Azithromycin, Favirapir, Ritonavir, Darunavir, etc., are put under evaluation in more than 300 clinical trials to treat COVID-19. On the other hand, several vaccines like Pfizer-BioNTech, Moderna, Johnson & Johnson's Janssen, Sputnik V, Covishield, Covaxin, etc., also evolved from the research study. While few of them already gets approved, others show encouraging results and are still under assessment. In parallel, there are also significant developments in new drug development. But, since the approval of new molecules takes substantial time, drug repurposing studies have also gained considerable momentum. The primary agent of the disease progression of COVID-19 is SARS-CoV2/nCoV, which is believed to have ~89% genetic resemblance with SARS-CoV, a coronavirus responsible for the massive outbreak in 2003. With this hypothesis, Human-SARS-CoV protein interactions are used to develop an in-silico Human-nCoV network by identifying potential COVID-19 human spreader proteins by applying the SIS model and fuzzy thresholding by a possible COVID-19 FDA drugs target-based validation. At first, the complete list of FDA drugs is identified for the level-1 and level-2 spreader proteins in this network, followed by applying a drug consensus scoring strategy. The same consensus strategy is involved in the second analysis but on a curated overlapping set of key genes/proteins identified from COVID-19 symptoms. Validation using subsequent docking study has also been performed on COVID-19 potential drugs with the available major COVID-19 crystal structures whose PDB IDs are: 6LU7, 6M2Q, 6W9C, 6M0J, 6M71 and 6VXX. Our computational study and docking results suggest that Fostamatinib (R406 as its active promoiety) may also be considered as one of the potential candidates for further clinical trials in pursuit to counter the spread of COVID-19.
Identifiants
pubmed: 34455072
pii: S1046-2023(21)00205-X
doi: 10.1016/j.ymeth.2021.08.007
pmc: PMC8390099
pii:
doi:
Substances chimiques
Aminopyridines
0
Antiviral Agents
0
Morpholines
0
Pyrimidines
0
RNA, Viral
0
ChAdOx1 nCoV-19
B5S3K2V0G8
fostamatinib
SQ8A3S5101
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
564-574Informations de copyright
Copyright © 2021 Elsevier Inc. All rights reserved.
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