Structure-based virtual screening for plant-derived SdiA-selective ligands as potential antivirulent agents against
Vinothkannan Ravichandiran1, Karthi Shanmugam, K Anupama
1Quorum Sensing & Peptidomimetics Laboratory, School of Chemical and Biotechnology, SASTRA University, Thirumalaisamudram, Thanjavur 613 401, Tamil Nadu, India.
Abstract:
The uropathogenic Escherichia coli pathogenecity is affected by quorum sensing transcriptional regulator SdiA. In this study, in vitro characterization of the active principles that could potentially antagonize with SdiA from the Melia dubia bark extracts has been described. After in vitro assays carried out to evaluate the inhibitory activities against the uropathogenic E. coli, the ethanolic extract (30 mg/ml) which showed the strongest suppression of haemolysis, swarming motility, hydrophobicity and biofilm formation, was subjected to GC-MS analysis and an array of 40 unrelated compounds was identified. Docking studies was conducted to screen for plant-based SdiA inhibitors. Five hits were assessed for their binding profiles and 7-(1-bromoethyl)-3, 3-dimethyl-bicyclo [4.1.0]heptan-2-one showed 66.95% binding ability with respect to C(8)HSL.
