In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search.

ABSTRACT: 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 co

SUBMITTER: Shekarappa SB 

PROVIDER: S-EPMC9369968 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature