Chinese herbal compounds against SARS-CoV-2: Puerarin and quercetin impair the binding of viral S-protein to ACE2 receptor.

Computational and Structural Biotechnology Journal
Boyu PanLiren Liu

Abstract

The outbreak of COVID-19 raises an urgent need for the therapeutics to contain the emerging pandemic. However, no effective treatment has been found for SARS-CoV-2 infection to date. Here, we identified puerarin (PubChem CID: 5281807), quercetin (PubChem CID: 5280343) and kaempferol (PubChem CID: 5280863) as potential compounds with binding activity to ACE2 by using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Molecular docking analysis showed that puerarin and quercetin exhibit good binding affinity to ACE2, which was validated by surface plasmon resonance (SPR) assay. Furthermore, SPR-based competition assay revealed that puerarin and quercetin could significantly affect the binding of viral S-protein to ACE2 receptor. Notably, quercetin could also bind to the RBD domain of S-protein, suggesting not only a receptor blocking, but also a virus neutralizing effect of quercetin on SARS-CoV-2. The results from network pharmacology and bioinformatics analysis support a view that quercetin is involved in host immunomodulation, which further renders it a promising candidate against COVID-19. Moreover, given that puerarin is already an existing drug, results from this study not only provide...Continue Reading

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Citations

Mar 16, 2021·Frontiers in Pharmacology·Jieya WuWing Lam
Mar 26, 2021·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Wei RenSijin Yang
Jun 23, 2021·BMC Complementary Medicine and Therapies·Xiaoxia FangXiju He
Jul 6, 2021·Physical Chemistry Chemical Physics : PCCP·Vincent BinetteNormand Mousseau
Jul 27, 2021·Frontiers in Cell and Developmental Biology·Jia FengLukui Chen
Aug 25, 2021·Computational and Structural Biotechnology Journal·Zhonglei WangXian-En Zhao
Aug 24, 2021·Journal of Functional Foods·Naeem Sheik Abdul, Jeanine L Marnewick

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Methods Mentioned

BETA
surface plasmon resonance
chip
chips
RNA-Seq

Software Mentioned

AutoGrid
Molecular Complex Detection ( MCODE )
WebGestalt
MCODE
CytoNCA
Cytoscape
AutoDock
TCMSP
GeneCards
ORA

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