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Evaluation of potential molecular interaction between quorum sensing receptor, LuxP and grouper fatty acids: in-silico screening and simulation

Low, Chen Fei and Shamsir, Mohd. Shahir and Mohamed Hussein, Zeti Azura and Baharum, Syarul Nataqain (2019) Evaluation of potential molecular interaction between quorum sensing receptor, LuxP and grouper fatty acids: in-silico screening and simulation. PeerJ, 7 . e6568-e6568. ISSN 2167-8359

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Official URL: http://dx.doi.org/10.7717/peerj.6568

Abstract

Pathologically relevant behaviors of Vibrio, such as the expression of virulence factors, biofilm production, and swarming motility, have been shown to be controlled by quorum sensing. The autoinducer-2 quorum sensing receptor protein LuxP is one of the target proteins for drug development to suppress the virulence of Vibrio. Here, we reported the potential molecular interaction of fatty acids identified in vibriosis-resistant grouper with LuxP. Fatty acid, 4-oxodocosahexaenoic acid (4R8) showed significant binding affinity toward LuxP (-6.0 kcal/mol) based on molecular docking analysis. The dynamic behavior of the protein-ligand complex was illustrated by molecular dynamic simulations. The fluctuation of the protein backbone, the stability of ligand binding, and hydrogen bond interactions were assessed, suggesting 4R8 possesses potential interaction with LuxP, which was supported by the low binding free energy (-29.144 kJ/mol) calculated using the molecular mechanics Poisson-Boltzmann surface area.

Item Type:Article
Uncontrolled Keywords:Fatty acids, Grouper metabolites
Subjects:Q Science > Q Science (General)
Divisions:Biosciences and Medical Engineering
ID Code:88440
Deposited By: Widya Wahid
Deposited On:15 Dec 2020 00:06
Last Modified:15 Dec 2020 00:06

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