Structure-Based Identification of Natural Products as SARS-CoV-2 M pro Antagonist from Echinacea angustifolia Using Computational Approaches

Coronavirus disease-19 (COVID-19) pandemic, caused by the novel SARS-CoV-2 virus, continues to be a global threat. The number of cases and deaths will remain escalating due to the lack of effective therapeutic agents. Several studies have established the importance of the viral main protease (M ) in...

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Bibliographic Details
Published in:Viruses 2021-02, Vol.13 (2)
Main Authors: Bharadwaj, Shiv, El-Kafrawy, Sherif Aly, Alandijany, Thamir A, Bajrai, Leena Hussein, Shah, Altaf Ahmad, Dubey, Amit, Sahoo, Amaresh Kumar, Yadava, Umesh, Kamal, Mohammad Amjad, Azhar, Esam Ibraheem, Kang, Sang Gu, Dwivedi, Vivek Dhar
Format: Article
Language:English
Subjects:
Antiviral Agents - chemistry
Binding Sites
Coronavirus 3C Proteases - antagonists & inhibitors
Drug Discovery
Echinacea - chemistry
Flavones - chemistry
Fructans - chemistry
Glycosides - chemistry
Inulin - chemistry
Molecular Docking Simulation
Phytochemicals - chemistry
Protease Inhibitors - chemistry
Protein Binding
Quinic Acid - analogs & derivatives
Quinic Acid - chemistry
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Summary:Coronavirus disease-19 (COVID-19) pandemic, caused by the novel SARS-CoV-2 virus, continues to be a global threat. The number of cases and deaths will remain escalating due to the lack of effective therapeutic agents. Several studies have established the importance of the viral main protease (M ) in the replication of SARS-CoV-2 which makes it an attractive target for antiviral drug development, including pharmaceutical repurposing and other medicinal chemistry approaches. Identification of natural products with considerable inhibitory potential against SARS-CoV-2 could be beneficial as a rapid and potent alternative with drug-likeness by comparison to de novo antiviral drug discovery approaches. Thereof, we carried out the structure-based screening of natural products from , commonly used to prevent cold and other microbial respiratory infections, targeting SARS-CoV-2 M . Four natural products namely, Echinacoside, Quercetagetin 7-glucoside, Levan N, Inulin from chicory, and 1,3-Dicaffeoylquinic acid, revealed significant docking energy (>-10 kcal/mol) in the SARS-CoV-2 M catalytic pocket via substantial intermolecular contacts formation against co-crystallized ligand (
ISSN:1999-4915