Exploring the Antiviral Potential of Natural Compounds against Influenza : A Combined Computational and Experimental Approach
Perovic, Vladimir (University of Belgrade. Laboratory for Bioinformatics and Computational Chemistry)
Stevanovic, Kristina (University of Belgrade. Laboratory for Bioinformatics and Computational Chemistry)
Bukreyeva, Natalya (University of Texas Medical Branch. Institute for Human Infections and Immunity)
Paessler, Slobodan (University of Texas Medical Branch. Institute for Human Infections and Immunity)
Maruyama, Junki (University of Texas Medical Branch. Institute for Human Infections and Immunity)
López-Serrano, Sergi (Unitat mixta d'investigació IRTA-UAB en Sanitat Animal. Centre de Recerca en Sanitat Animal)
Darji, Ayub (Unitat mixta d'investigació IRTA-UAB en Sanitat Animal. Centre de Recerca en Sanitat Animal)
Sencanski, Milan (University of Belgrade. Laboratory for Bioinformatics and Computational Chemistry)
Radosevic, Draginja (University of Belgrade. Laboratory for Bioinformatics and Computational Chemistry)
Berardozzi, Simone (Istituto Italiano di Tecnologia)
Botta, Bruno (Sapienza Università di Roma. Department of Chemistry and Technologies of Drugs)
Mori, Mattia (Università degli Studi di Siena. Department of Biotechnology, Chemistry and Pharmacy)
Glisic, Sanja (University of Belgrade. Laboratory for Bioinformatics and Computational Chemistry)

Date:	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.
Note:	Altres ajuts: Ministry of Science, Technological Development and Innovation of the Republic of Serbia grant number 451-03-66/2024-03/200017
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Antiviral ; Natural compounds ; Influenza ; Drug resistance ; Virtual screening
Published in:	International journal of molecular sciences, Vol. 25 (april 2024) , ISSN 1422-0067

DOI: 10.3390/ijms25094911
PMID: 38732151

15 p, 2.8 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Health sciences and biosciences > Centre de Recerca en Sanitat Animal (CReSA-IRTA)
Articles > Research articles
Articles > Published articles