Conference Proceedings

Ninth International Conference on Advances in Bio-Informatics, Bio-Technology and Environmental Engineering - ABBE 2019

Rational Design of Quorum sensing Inhibitors Using Docking Strategies

Author(s) : ALBERTO MARTÍNEZ, ALFREDO FUENTES-GUTIÉRREZ, ALICIA REYES-ARELLANO, JOSÉ CORREA-BASURTO

Abstract

The quorum sensing communication system is based on small molecules called autoinducers, which trigger pathogenic effects like biofilm formation. [1] This small molecule signaling construct provides the target for a pharmaceutical chemistry intervention. With the design and synthesis of antiquorum sensing small molecules, the bacteria communication can be blocked. [2] As a result, the pathogenic development is dismantled and additionally the access of antibiotics is promoted. In our group we were able to design and synthesis a pilot series of the heterocyclic compounds as quorum sensing inhibitors. In addition docking strategies were used to explore the binding free energies and binding pose of the heterocyclic compounds on CviR, LasR y MvfR, the receptor proteins in Chromobacterium violaceum, and LasR and MvfR in Pseudomonas aeruginosa respectively. To this docking study a set of heterocycles: imidazoline, thiazoline, quinoxalin-2-(1H)-onas, pyridines, benzimidazoles and thiazoles derivatives were used. (Figure 1). Docking studies allow us to infer the hot-spot for ligand binding on CviR, LasR y MvfR depicting the non-bond interaction of protein-ligand complexes. (Figure 2). The docking results were compared with other reported ligands showing that our compounds have better affinity properties on the mentioned proteins suggesting as promisory quorum sensing inbitors.[3, 4] (Figure 3)

Conference Title : Ninth International Conference on Advances in Bio-Informatics, Bio-Technology and Environmental Engineering - ABBE 2019
Conference Date(s) : 07-08, December 2019
Place : Hotel Novotel Roma Eur, Rome, Italy
No fo Author(s) : 4
DOI : 10.15224/978-1-63248-180-1-06
Page(s) : 22-23
Electronic ISBN : 978-1-63248-180-1
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