Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach
Аутори
Perović, VladimirStevanović, Kristina
Bukreyeva, Natalya
Paessler, Slobodan
Maruyama, Junki
López-Serrano, Sergi
Darji, Ayub
Senćanski, Milan
Radošević, Draginja
Berardozzi, Simone
Botta, Bruno
Mori, Mattia
Glišić, Sanja
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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
Кључне речи:
antiviral / natural compounds / influenza / drug resistance / virtual screeningИзвор:
International Journal of Molecular Sciences, 2024, 25, 9, 4911-Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
DOI: 10.3390/ijms25094911
ISSN: 1422-0067
PubMed: 38732151
Scopus: 2-s2.0-85192851295
Колекције
Институција/група
VinčaTY - JOUR AU - Perović, Vladimir AU - Stevanović, Kristina AU - Bukreyeva, Natalya AU - Paessler, Slobodan AU - Maruyama, Junki AU - López-Serrano, Sergi AU - Darji, Ayub AU - Senćanski, Milan AU - Radošević, Draginja AU - Berardozzi, Simone AU - Botta, Bruno AU - Mori, Mattia AU - Glišić, Sanja PY - 2024 UR - https://vinar.vin.bg.ac.rs/handle/123456789/13279 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 T2 - International Journal of Molecular Sciences T1 - Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach VL - 25 IS - 9 SP - 4911 DO - 10.3390/ijms25094911 ER -
@article{ author = "Perović, Vladimir and Stevanović, Kristina and Bukreyeva, Natalya and Paessler, Slobodan and Maruyama, Junki and López-Serrano, Sergi and Darji, Ayub and Senćanski, Milan and Radošević, Draginja and Berardozzi, Simone and Botta, Bruno and Mori, Mattia and Glišić, Sanja", year = "2024", 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", journal = "International Journal of Molecular Sciences", title = "Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach", volume = "25", number = "9", pages = "4911", doi = "10.3390/ijms25094911" }
Perović, V., Stevanović, K., Bukreyeva, N., Paessler, S., Maruyama, J., López-Serrano, S., Darji, A., Senćanski, M., Radošević, D., Berardozzi, S., Botta, B., Mori, M.,& Glišić, S.. (2024). Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach. in International Journal of Molecular Sciences, 25(9), 4911. https://doi.org/10.3390/ijms25094911
Perović V, Stevanović K, Bukreyeva N, Paessler S, Maruyama J, López-Serrano S, Darji A, Senćanski M, Radošević D, Berardozzi S, Botta B, Mori M, Glišić S. Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach. in International Journal of Molecular Sciences. 2024;25(9):4911. doi:10.3390/ijms25094911 .
Perović, Vladimir, Stevanović, Kristina, Bukreyeva, Natalya, Paessler, Slobodan, Maruyama, Junki, López-Serrano, Sergi, Darji, Ayub, Senćanski, Milan, Radošević, Draginja, Berardozzi, Simone, Botta, Bruno, Mori, Mattia, Glišić, Sanja, "Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach" in International Journal of Molecular Sciences, 25, no. 9 (2024):4911, https://doi.org/10.3390/ijms25094911 . .