Repurposed drugs and nutraceuticals targeting envelope protein: A possible therapeutic strategy against COVID-19.

Antiviral Agents / therapeutic use Artificial Intelligence COVID-19 / diet therapy Conserved Sequence Coronavirus Envelope Proteins / drug effects Dietary Supplements Drug Evaluation, Preclinical / methods Drug Repositioning Humans Machine Learning Models, Molecular Molecular Docking Simulation Pandemics Pattern Recognition, Automated SARS-CoV-2 / chemistry User-Computer Interface COVID-19 Drug Treatment
AI based screening Drug designing Drug repurposing E protein Molecular docking simulations Nutraceuticals Pattern recognition SARS-CoV-2 infection

Journal

Genomics
ISSN: 1089-8646
Titre abrégé: Genomics
Pays: United States
ID NLM: 8800135

Informations de publication

Date de publication:
01 2021
Historique:
received: 20 08 2020
revised: 06 10 2020
accepted: 09 11 2020
pubmed: 16 11 2020
medline: 7 2 2021
entrez: 15 11 2020
Statut: ppublish

Résumé

COVID-19 pandemic caused by SARS-CoV-2 has already claimed millions of lives worldwide due to the absence of a suitable anti-viral therapy. The CoV envelope (E) protein, which has not received much attention so far, is a 75 amino acid long integral membrane protein involved in assembly and release of the virus inside the host. Here we have used artificial intelligence (AI) and pattern recognition techniques for initial screening of FDA approved pharmaceuticals and nutraceuticals to target this E protein. Subsequently, molecular docking simulations have been performed between the ligands and target protein to screen a set of 9 ligand molecules. Finally, we have provided detailed insight into their mechanisms of action related to the varied symptoms of infected patients.

Identifiants

DOI: 10.1016/j.ygeno.2020.11.009 PMID: 33189776 PMC: PMC7661923
pubmed: 33189776
pii: S0888-7543(20)32007-3
doi: 10.1016/j.ygeno.2020.11.009
pmc: PMC7661923
pii:
doi:

Substances chimiques

Antiviral Agents 0
Coronavirus Envelope Proteins 0
envelope protein, SARS-CoV-2 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

1129-1140

Informations de copyright

Copyright © 2020. Published by Elsevier Inc.

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Auteurs

Gourab Das (G)

Division of Bioinformatics, Bose Institute, P-1/12, CIT Scheme VIIM, Kankurgachi, Kolkata 700 054, India. Electronic address: gourab4gd@gmail.com.

Troyee Das (T)

Division of Bioinformatics, Bose Institute, P-1/12, CIT Scheme VIIM, Kankurgachi, Kolkata 700 054, India. Electronic address: troyee@jcbose.ac.in.

Nilkanta Chowdhury (N)

Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, Nadia 741235, West Bengal, India. Electronic address: nil5two@gmail.com.

Durbadal Chatterjee (D)

Division of Bioinformatics, Bose Institute, P-1/12, CIT Scheme VIIM, Kankurgachi, Kolkata 700 054, India. Electronic address: cdurbadal@gmail.com.

Angshuman Bagchi (A)

Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, Nadia 741235, West Bengal, India. Electronic address: angshu@klyuniv.ac.in.

Zhumur Ghosh (Z)

Division of Bioinformatics, Bose Institute, P-1/12, CIT Scheme VIIM, Kankurgachi, Kolkata 700 054, India. Electronic address: zhumur@jcbose.ac.in.

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questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Anti-infectieux › Antiviraux › Repurposed drugs and nutraceuticals targeting...
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questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines virales › Protéines virales structurales › Protéines de l'enveloppe virale › Protéines d'enveloppe des coronavirus › Repurposed drugs and nutraceuticals targeting...
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