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- W2977859632 endingPage "5388" @default.
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- W2977859632 abstract "Pseudomonas aeruginosa is an emerging opportunistic pathogen responsible for cystic fibrosis and nosocomial infections. In addition, empirical treatments are become inefficient due to their multiple-antibiotic resistance and extensive colonizing ability. Quorum sensing (QS) plays a vital role in the regulation of virulence factors in P. aeruginosa. Therefore, attenuation of virulence by QS inhibition could be an alternative and effective approach to control the infections. In this study, we sought to discover new QS inhibitors (QSIs) against LasR receptor in P. aeruginosa using chemoinformatics. Initially, a structure-based high-throughput virtual screening was performed using the LasR active site that identified 61404 relevant molecules. The e-pharmacophore (ADAHH) screening of these molecules rendered 72 QSI candidates. In standard-precision docking, only 7 compounds were found as potential QSIs based on their higher binding affinity to LasR receptor (−7.53 to −10.32 kcal/mol compared to −7.43 kcal/mol of native ligand). The ADMET properties of these compounds were suitable to be QSIs. Later, extra-precision docking and binding energy calculation suggested ZINC19765885 and ZINC72387263 as the most promising QSIs. The dynamic simulation of the docked complexes showed stable binding affinity and molecular interactions. The current study suggested that these two compounds could be used in P. aeruginosa QS inhibition to combat bacterial infections.Communicated by Ramaswamy H. Sarma" @default.
- W2977859632 created "2019-10-10" @default.
- W2977859632 creator A5001810848 @default.
- W2977859632 creator A5026524483 @default.
- W2977859632 creator A5045198947 @default.
- W2977859632 creator A5086571604 @default.
- W2977859632 creator A5087526310 @default.
- W2977859632 date "2019-12-12" @default.
- W2977859632 modified "2023-09-25" @default.
- W2977859632 title "Energy-optimized pharmacophore coupled virtual screening in the discovery of quorum sensing inhibitors of LasR protein of <i>Pseudomonas aeruginosa</i>" @default.
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- W2977859632 doi "https://doi.org/10.1080/07391102.2019.1700168" @default.
- W2977859632 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31787031" @default.
- W2977859632 hasPublicationYear "2019" @default.
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