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In the present study, the origin of the anti-quorum sensing (QS) activitiesof several members of a recently synthesized and in vitro tested class oflactone and thiolactone based inhibitors were computationally investigated.Docking and molecular dynamic (MD) simulations and binding free energycalculations were carried out to reveal the exact binding and inhibitoryprofiles of these compounds. The higher in vitro activity of the lactone seriesrelative to their thiolactone isosteres was verified based on estimating thebinding energies, the docking scores and monitoring the stability of thecomplexes produced in the MD simulations. The strong electrostatic contributionto the binding energies may be responsible for the higher inhibitory activityof the lactone with respect to the thiolactone series. The results of thisstudy help to understand the anti-QS properties of lactone-based inhibitors andprovide important information that may assist in the synthesis of novel QSinhibitors.

In silico investigation of lactone and thiolactone inhibitors in bacterial quorum sensing using molecular modeling