Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach

Vladimir Perovic, Kristina Stevanovic, Natalya Bukreyeva, Slobodan Paessler, Junki Maruyama, Sergi López-Serrano, Ayub Darji, Milan Sencanski, Draginja Radosevic, Simone Berardozzi, Bruno Botta, Mattia Mori, Sanja Glisic

Research output: Contribution to journalArticlepeer-review

Abstract

The influenza A virus nonstructural protein 1 (NS1), which is crucial for viral replication and immune evasion, has been identified as a significant drug target with substantial potential to contribute to the fight against influenza. The emergence of drug-resistant influenza A virus strains highlights the urgent need for novel therapeutics. This study proposes a combined theoretical criterion for the virtual screening of molecular libraries to identify candidate NS1 inhibitors. By applying the criterion to the ZINC Natural Product database, followed by ligand-based virtual screening and molecular docking, we proposed the most promising candidate as a potential NS1 inhibitor. Subsequently, the selected natural compound was experimentally evaluated, revealing measurable virus replication inhibition activity in cell culture. This approach offers a promising avenue for developing novel anti-influenza agents targeting the NS1 protein.

Original languageEnglish (US)
Article number4911
JournalInternational journal of molecular sciences
Volume25
Issue number9
DOIs
StatePublished - May 2024

Keywords

  • antiviral
  • drug resistance
  • influenza
  • natural compounds
  • virtual screening

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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