Public articles linked to the same research event.
bioRxiv Using cerastecin Cpd 4 as a template, this study applied two AI tools, Link-INVENT and AutoMolDesigner, for molecular design and chemical derivatization, leading to the discovery of the MsbA-targeted small molecule Y-11 with an MIC of 0.5 g/mL against A. baumannii, equivalent potency to Cpd4 against carbapenem-resistant A. baumannii, lower cytotoxicity, hemolysis, and spontaneous resistance frequency, effective reduction of bacterial loads in infected mice, and a proposed mechanism in which Y-11 inhibits lipooligosaccharide transport and impairs outer membrane formation, probably by competitively binding the substrate binding site of MsbA and modulating ATPase activity.
Using cerastecin Cpd 4 as a template, this study applied two AI tools, Link-INVENT and AutoMolDesigner, for molecular design and chemical derivatization, leading to the discovery of the MsbA-targeted small molecule Y-11 with an MIC of 0.5 g/mL against A. baumannii, equivalent potency to Cpd4 against carbapenem-resistant A. baumannii, lower cytotoxicity, hemolysis, and spontaneous resistance frequency, effective reduction of bacterial loads in infected mice, and a proposed mechanism in which Y-11 inhibits lipooligosaccharide transport and impairs outer membrane formation, probably by competitively binding the substrate binding site of MsbA and modulating ATPase activity.
Using cerastecin Cpd 4 as a template, this study applied two AI tools, Link-INVENT and AutoMolDesigner, for molecular design and chemical derivatization, leading to the discovery of the MsbA-targeted small molecule Y-11 with an MIC of 0.5 g/mL against A. baumannii, equivalent potency to Cpd4 against carbapenem-resistant A. baumannii, lower cytotoxicity, hemolysis, and spontaneous resistance frequency, effective reduction of bacterial loads in infected mice, and a proposed mechanism in which Y-11 inhibits lipooligosaccharide transport and impairs outer membrane formation, probably by competitively binding the substrate binding site of MsbA and modulating ATPase activity.
Using cerastecin Cpd 4 as a template, this study applied two AI tools, Link-INVENT and AutoMolDesigner, for molecular design and chemical derivatization, leading to the discovery of the MsbA-targeted small molecule Y-11 with an MIC of 0.5 g/mL against A. baumannii, equivalent potency to Cpd4 against carbapenem-resistant A. baumannii, lower cytotoxicity, hemolysis, and spontaneous resistance frequency, effective reduction of bacterial loads in infected mice, and a proposed mechanism in which Y-11 inhibits lipooligosaccharide transport and impairs outer membrane formation, probably by competitively binding the substrate binding site of MsbA and modulating ATPase activity.