TY - JOUR
T1 - Exploring the Antiviral Potential of Natural Compounds against Influenza
T2 - A Combined Computational and Experimental Approach
AU - Perovic, Vladimir
AU - Stevanovic, Kristina
AU - Bukreyeva, Natalya
AU - Paessler, Slobodan
AU - Maruyama, Junki
AU - López-Serrano, Sergi
AU - Darji, Ayub
AU - Sencanski, Milan
AU - Radosevic, Draginja
AU - Berardozzi, Simone
AU - Botta, Bruno
AU - Mori, Mattia
AU - Glisic, Sanja
N1 - Publisher Copyright:
© 2024 by the authors.
PY - 2024/4/30
Y1 - 2024/4/30
N2 - 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.
AB - 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.
KW - antiviral
KW - drug resistance
KW - influenza
KW - natural compounds
KW - virtual screening
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UR - http://www.scopus.com/inward/citedby.url?scp=85192851295&partnerID=8YFLogxK
U2 - 10.3390/ijms25094911
DO - 10.3390/ijms25094911
M3 - Article
C2 - 38732151
AN - SCOPUS:85192851295
SN - 1661-6596
VL - 25
JO - International journal of molecular sciences
JF - International journal of molecular sciences
IS - 9
M1 - 4911
ER -