Antibiotic discovery with artificial intelligence for the treatment of Acinetobacter baumannii infections.

ABSTRACT: Global challenges presented by multidrug-resistant Acinetobacter baumannii infections have stimulated the development of new treatment strategies. We reported that outer membrane protein W (OmpW) is a potential therapeutic target in A. baumannii. Here, a library of 11,648 natural compounds was subjected to a primary screening using quantitative structure-activity relationship (QSAR) models generated from a ChEMBL data set with >7,000 compounds with their reported minimal inhibitory concentration (MIC) values against A. baumannii followed by a structure-based virtual screening against OmpW. In silico pharmacokinetic evaluation was conducted to assess the drug-likeness of these compounds. The ten highest-ranking compounds were found to bind with an energy score ra

SUBMITTER: Boulaamane Y 

PROVIDER: S-EPMC11326114 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature