Employing Metadynamics to Predict the Membrane Partitioning of Carboxy-2H-Azirine Natural Products.

ABSTRACT: Natural products containing the carboxy-2H-azirine moiety are an exciting target for investigation due to their broad-spectrum antimicrobial activity and new chemical space they afford for novel therapeutic development. The carboxy-2H-azirine moiety, including those appended to well-characterized chemical scaffolds, is understudied, which creates a challenge for understanding potential modes of inhibition. In particular, some known natural product carboxy-2H-azirines have long hydrophobic tails, which could implicate them in membrane-associated processes. In this study, we examined a small set of carboxy-2H-azirine natural products with varied structural features that could alter membrane partitioning. We compared the predicted membrane partitioning and alignmen

SUBMITTER: Daly CA 

PROVIDER: S-EPMC11403667 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature