In Silico Development of Quorum-Sensing Inhibitors
- Authors
- Byeon, Jae-Young; Sim, Jun; Ryu, Eun-Ju; Sim, Jaehyun; Lee, Hwan; Cho, Kwang-Hwi; Choi, Bong-Kyu; Lee, Julian
- Issue Date
- Jul-2017
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- Quorum sensing; In silico development; Molecular docking; Molecular dynamics
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.38, no.7, pp.728 - 734
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 38
- Number
- 7
- Start Page
- 728
- End Page
- 734
- URI
- http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/6325
- DOI
- 10.1002/bkcs.11162
- ISSN
- 1229-5949
- Abstract
- Quorum sensing (QS) is a chemical communication between bacteria, with which bacteria sense the population of their own species. Autoinducer-2 (AI-2) is a class of universal quorum-sensing molecules, which is used by both Gram-negative and Gram-positive bacteria. The inhibition of AI-2-mediated QS has various practical applications, including the prevention of the formation of biofilm in dental gums. In this work, we develop a computational protocol for developing AI-2 inhibitors. A challenging aspect of such an endeavor is that the receptor undergoes a large conformational change upon ligand binding. We combine several methods such as molecular docking with multiple conformations, molecular dynamics simulations, and molecular mechanics Poisson-Boltzmann computation, in order to estimate binding affinity of candidate molecules to a quorum-sensing receptor. We apply our method to rank the substances in a chemical library. We indeed find a molecule that has a higher affinity than previously known ligands, thus showing the feasibility of the protocol for the development of quorum-sensing inhibitors.
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Collections - College of Natural Sciences > School of Systems and Biomedical Science > 1. Journal Articles
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