3D-QSAR Analysis on N-Phenylacetanoyl-L-Homoserine Lactones as Inhibitors of Bacterial Quorum Sensing via CoMFA Approach
The chemical signaling like N-acylhomoserine lactones (AHLs) controlling quorum sensing (QS) processes has been emerged as a possible target for the design of a novel antimicrobial compounds. Twenty-four new N-phenylacetanoyl- L-homoserine lactones (PHLs) relative to AHLs with variable inhibition of QS were selected to develop models to establish the three-dimensional quantitative structure-activity relationships (3D-QSAR) by using the comparative molecular field analysis (CoMFA). The statistical results showed that the CoMFA model exhibited a good cross-validated q2 and conventional r2 values up to 0.528 and 0.914. The resulting CoMFA contour map provides information on the steric and electrostatic fields whose contributions were 0.457 and 0.543, respectively. The CoMFA model can interpret the structure activities of the inhibitors of QS well and afford us important information for structure-based drug design.
Keywords: QSAR, CoMFA, Quorum sensing, N-phenylacetanoyl-L-homoserine lactones
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