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2000
Volume 21, Issue 5
  • ISSN: 1570-1646
  • E-ISSN: 1875-6247

Abstract

Background

Curcumin possesses numerous properties, including anti-influenza effects. Various natural analogs and metabolites of curcumin have been identified.

Objective

To better understand the mechanism of curcumin's anti-influenza effect, the inhibitory effect of natural analogs and secondary metabolites of curcumin on 11 influenza virus proteins was investigated in a simulated environment.

Methods

Molecular data and structural files of curcumin, its natural analogs, and secondary metabolites were retrieved from the PubChem database for conversion to PDB files. Viral protein sequences were obtained from uniprot.org, and PDB structures of proteins were predicted using an online protein structure and I-TASSER server. Using AutoDock 4.2 software, the molecular docking studies were performed.

Results

Three natural analogs of curcumin had a greater affinity to the PB1-F2 protein of the virus. The Binding Energies (BEs) of curcumin, bisdemethoxycurcumin, and demethoxycurcumin to the PB1-F2 protein were -8.28, -8.44, and -8.46 kcal/mol, respectively. Although bisdemethoxycurcumin had the lowest BE, it interacted with fewer amino acids in the active site of the protein compared to the other analogs. Curcumin metabolites were less likely to bind to influenza virus protein than curcumin.

Conclusion

Our study indicated curcumin and its analogs to have the greatest affinity to the PB1-F2 protein compared to other viral proteins. Given the role of this protein in increasing inflammation caused by influenza, curcumin may reduce inflammation in patients by affecting the function of this protein.

© 2024 Bentham Science Publishers
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2025-01-03
2025-12-27

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Investigating the Effectiveness of Natural Analogs and Different Metabolites of Curcumin for the Inhibition of the Influenza Virus Proteins in a Simulated Environment
Curr. Proteomics 21, 499 (2024); https://doi.org/10.2174/0115701646343074241210050400
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  • Article Type:     Research Article
Keyword(s): Curcumin; in silico; influenza virus; natural analogs; PB1-F2 protein; secondary metabolites

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