LuxR-dependent quorum sensing: Computer aided discovery of new inhibitors structurally unrelated to N-acylhomoserine lactones

A docking-based virtual screening was used within the ligand binding sites of LuxR-type proteins to screen a chemical library of 2344 compounds. Biological evaluation of hit candidates on LuxR-dependent quorum sensing led to the discovery of six new inhibitors. Notably, calmidazolium (see picture) was identified as one of the most potent AHL-structurally unrelated LuxR inhibitors.