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Abstract
In the present study, the origin of the anti-quorum sensing (QS) activities of several
members of a recently synthesized and in vitro tested class of lactone and thiolactone
based inhibitors were computationally investigated. Docking and molecular dynamic
(MD) simulations and binding free energy calculations were carried out to reveal the
exact binding and inhibitory profiles of these compounds. The higher in vitro activity
of the lactone series relative to their thiolactone isosteres was verified based on
estimating the binding energies, the docking scores and monitoring the stability of
the complexes produced in the MD simulations. The strong electrostatic contribution
to the binding energies may be responsible for the higher inhibitory activity of the
lactone with respect to the thiolactone series. The results of this study help to
understand the anti-QS properties of lactone-based inhibitors and provide important
information that may assist in the synthesis of novel QS inhibitors.