Targeting bacterial growth in biofilm conditions: rational design of novel inhibitors to mitigate clinical and food contamination using QSAR.
Maria Galvez-LlompartJesús HierrezueloMariluz BlascoRiccardo ZanniJorge GalvezAntonio de VicenteAlejandro Pérez-GarcíaDiego RomeroPublished in: Journal of enzyme inhibition and medicinal chemistry (2024)
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.
Keyphrases
- biofilm formation
- candida albicans
- structure activity relationship
- antimicrobial resistance
- pseudomonas aeruginosa
- staphylococcus aureus
- human health
- silver nanoparticles
- gram negative
- escherichia coli
- risk assessment
- molecular docking
- endothelial cells
- molecular dynamics
- healthcare
- cancer therapy
- high resolution
- multidrug resistant
- photodynamic therapy
- essential oil
- anti inflammatory
- emergency department
- squamous cell carcinoma
- cystic fibrosis
- high throughput
- climate change
- radiation therapy
- combination therapy
- induced pluripotent stem cells
- single molecule
- adverse drug
- locally advanced
- drinking water