Journal
MOLECULES
Volume 27, Issue 15, Pages -Publisher
MDPI
DOI: 10.3390/molecules27154887
Keywords
quorum sensing; AI2 inhibitor; molecular docking; molecular dynamics
Funding
- National Research Foundation of Korea - Ministry of Science and ICT [NRF-2020R1A2C1005956]
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This study employed molecular docking and molecular dynamics simulations to investigate molecules that are chemically similar to known AI2 inhibitors. The results showed that some of these molecules can form stable complexes with the AI2 receptor protein, suggesting their potential as novel AI2 inhibitors.
Quorum sensing (QS) is a bacterial communication using signal molecules, by which they sense population density of their own species, leading to group behavior such as biofilm formation and virulence. Autoinducer-2 (AI2) is a QS signal molecule universally used by both gram-positive and gram-negative bacteria. Inhibition of QS mediated by AI2 is important for various practical applications, including prevention of gum-disease caused by biofilm formation of oral bacteria. In this research, molecular docking and molecular dynamics (MD) simulations were performed for molecules that are chemically similar to known AI2 inhibitors that might have a potential to be quorum sensing inhibitors. The molecules that form stable complexes with the AI2 receptor protein were found, suggesting that they could be developed as a novel AI2 inhibitors after further in vitro validation. The result suggests that combination of ligand-based drug design and computational methods such as MD simulation, and experimental verification, may lead to development of novel AI inhibitor, with a broad range of practical applications.
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