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- Title
2D- and 3D-QSAR Study of Acyl Homoserine Lactone Derivatives as Potent Inhibitors of Quorum Sensor, SdiA in Salmonella typhimurium.
- Authors
Shanmugam, Gnanendra; Mohamed, Syed; Natarajan, Jeyakumar
- Abstract
A series of Acyl homoserine lactone derivatives against quorum sensing (QS) enhanced transcriptional regulator SdiA of S. typhimurium were used to establish the physicochemical and structural requirements for the inhibition of QS using 2D- and 3D-QSAR methods. The QSAR model was developed by employing 35 compounds as a training set and the predictive ability was assessed by a test set of 12 compounds. The best 2D-QSAR model for the prediction of SdiA, quorum sensor inhibitory activity has been developed using Multiple Linear Regression (MLR) method (giving r² = 0.8012 and q² = 0.657), Principal Component Regression (PCR) method (giving r² = 0.8104 and q² = 0.625), and Partial Least Squares Regression (PLS) method (giving r² = 0.8023 and q² = 0.648). The best model for 3D-QSAR has been obtained using Comparative Molecular Field Analysis (CoMFA) method, giving r² = 0.896 and q² = 0.772. The 2D-QSAR results revealed that the most important descriptors for predicting the anti-quorum sensing activity were alignment-independent descriptors and the topology index descriptors. The 3D-QSAR results of CoMFA contour maps impart some important structural features-like electronegative substituent (Br, Cl, F) on lactone ring favors the strong inhibitory activity. These results will be further useful for development of new quorum sensing inhibitors with structural diversity.
- Subjects
SALMONELLA typhimurium; LACTONE derivatives; COMPARATIVE molecular field analysis; PARTIAL least squares regression; QUORUM sensing; COORDINATION polymers
- Publication
International Journal Bioautomation, 2016, Vol 20, Issue 4, p441
- ISSN
1314-1902
- Publication type
Article