In Pseudomonas aeruginosa, quorum sensing (QS) plays a key role in biofilm formation and the regulation of other virulence factors which make the bacterium resistant to antibacterial action. During QS, LasR is critical for transcriptional activation and virulence gene regulation. In this study, 21 compounds identified in the anti‐quorum sensing and antibiofilm extracts of Dioon spinolosum were screened against LasR using molecular docking and molecular dynamics (MD) simulations. From molecular docking, 8 compounds had docking scores better than the natural autoinducer molecule, and were therefore subjected to molecular dynamics simulations. MD analysis revealed that the compounds bound strongly to LasR while exposing the binding pocket to bulk solvent. This potentially leads to protein aggregation and prevention of LasR dimerization. Hence, this study provides molecular basis for the anti‐quorum sensing and antibiofilm activities of compounds isolated from Dioon spinulosum and thus, can be considered for antibiotics development.

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