Receptor_Alim_2019_Pose_E_D_1.mdb (1).zip

In this contribution, we combine two molecular modeling strategies: molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR). First, the molecular docking methodology was applied to a series of 34 analogues of AHL on the TraR transcriptional receptor to simulate the binding of analogues at the active TraR site. Secondly, 3D-QSAR models were generated to describe the correlation with the experimental biological activity using partial least squares (PLS) calculations and steric and electrostatic properties, which theoretically predict the activity of the 34 AHL analogues through statistical parameters and evaluate the prediction of the models obtained. Two alignment models were constructed; one using the optimized structures of the 34 analogues (ligand-based model) and another using the conformations of the best poses generated in the docking with TraR (receptor-based model).