2024/04/23 by María Gálvez-Llompart, Jesús Hierrezuelo, M. Boscá Blasco +5 · 1 voice · 1 citation
Immunology and Microbiology · Biochemistry, Genetics and Molecular Biology · Chemistry · #Antimicrobial Peptides and Activities #Bacterial biofilms and quorum sensing #Antimicrobial agents and applications
paper · pdf · doi:10.1080/14756366.2024.2330907
openalex publication_date 2024/04/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/25
Antimicrobial resistance (AMR) is a pressing global issue exacerbated by the abuse of antibiotics and the formation of bacterial biofilms, which cause up to 80% of human bacterial infections. This study presents a computational strategy to address AMR by developing three novel quantitative structure–activity relationship (QSAR) models based on molecular topology to identify potential anti-biofilm and antibacterial agents. The models aim to determine the chemo-topological pattern of Gram (+) antibacterial, Gram (−) antibacterial, and biofilm formation inhibition activity. The models were applied to the virtual screening of a commercial chemical database, resulting in the selection of 58 compounds. Subsequent in vitro assays showed that three of these compounds exhibited the most promising antibacterial activity, with potential applications in enhancing food and medical device safety.