Structure-permeation relationship

Correlation between the structure and permeability of compounds into cells or across cell layers.

The system of empirical structure-permeation analysis in the discovery of Gram-negative bacteria is characterized by two membranes with distinct permeability properties, active drug efflux, and bacterial species-specific differences in the composition and properties of the membranes and efflux pumps. These complexities severely complicate structure–permeation and structure-activity relationships.

Despite recent advances in understanding the Gram-negative permeability barrier, the problem of predicting small-molecule permeability in Gram-negative bacteria remains largely unsolved.

Whole-cell-based assay to evaluate structure permeation relationships for carbapenem passage through the pseudomonas aeruginosa porin OprD (ACS Infectious Diseases, 2017)

The whole is bigger than the sum of its parts: drug transport in the context of two membranes with active efflux (Chemical Reviews, 2021)

Property space mapping of Pseudomonas aeruginosa permeability to small molecules (Scientific Reports, 2022)

Defining new chemical space for drug penetration into Gram-Negative bacteria (Nature Chemical Biology, 2020)