Integrated Machine Learning and Structure-Based Virtual Screening Identifies Natural Product Targeting 50S Ribosome Inhibitory Activity Against <i>Cutibacterium acnes</i>.

ABSTRACT: Acne vulgaris is a prevalent inflammatory disease of the pilosebaceous unit in which Cutibacterium acnes (C. acnes) contributes to lesion initiation and persistence, supporting antibacterial interventions as a component of clinical management. Given the essential role of the 50S large ribosomal subunit-particularly 23S rRNA sites in the peptidyl transferase center and nascent peptide exit tunnel-in C. acnes protein synthesis and viability, targeting the 50S offers an effective path to lead discovery for acne treatment. Here, we present an integrated computational-experimental workflow to identify anti-C. acnes candidates from a 186,659-compound natural product library. Curated 50S/23S ligands trained and validated two ML-QSAR regression models built on different

SUBMITTER: Liu J 

PROVIDER: S-EPMC12655229 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature