• Manmohit Kalia, Pradeep Kumar Singh, Vivek Kumar Yadav, Birendra Singh Yadav, Deepmala Sharma, Sahid Suhail Narvi, Ashutosh Mani, and Vishnu Agarwal.
• Department of Biotechnology, Motilal Nehru National Institute of Technology, Allahabad, India.
• Microb. Pathog. 2017 Jun 1; 107: 136-143.

AbstractInter and intracellular communication in bacteria, which is known as quorum sensing (QS), is mediated by small diffusible signaling molecules known as autoinducers. QS regulates various virulence factors responsible for pathogenesis. Increasing resistance of microorganisms against traditional antibiotics has turned the focus towards the QS as it exerts less selective pressure preventing development of resistance among microorganisms. LasR, a transcription factor that controls QS in Pseudomonas aeruginosa, is an attractive therapeutic target for inhibitors. This study aimed to screen natural compounds as potential inhibitors of LasR. About 2603 compounds from ZINC database were virtually screened against the structure of LasR. Then after qualifying compounds were filtered on the parameters of Lipinski's rule and ADME. Six novel potential QS inhibiting compounds were selected on the basis of binding energy. Structures of LasR-ligand complexes were analysed to have insight of binding between inhibitors and target. It is pertinent to mention here that all the molecules are structurally different from 3-oxo-C12HSL,a native autoinducer of LasR, that play key role in formation of LasR dimer which is an active form of the protein to facilitate QS.Copyright © 2017 Elsevier Ltd. All rights reserved.

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