Biofilms are the default state of microbial life, and their formation on surfaces influences all processes taking place on them. Autoinducers are signaling molecules excreted by microorganisms that, upon reaching a critical concentration, trigger gene expression in the microorganisms across the biofilm. Recently it has been found that silver and copper ions complex with N-hexanoyl-L-homoserine to reduce quorum sensing activity at sublethal concentrations. Here we present a combination of molecular dynamics simulations and density functional theory calculations to study the interaction of the N-acyl homoserine lactone autoinducers with cations. This study could provide key insights for engineering better protective coatings to counter biocorrosion.

Computational insights into ion-pairing induced quorum quenching in lactone autoinducers

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.