In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search
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-negativ...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-07-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/27/15/4887 |
| _version_ | 1827602045814702080 |
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| author | Sharath Belenahalli Shekarappa Hrvoje Rimac Julian Lee |
| author_facet | Sharath Belenahalli Shekarappa Hrvoje Rimac Julian Lee |
| author_sort | Sharath Belenahalli Shekarappa |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T05:10:04Z |
| format | Article |
| id | doaj.art-6720e3fb39e74312a34cdcec9e492ac1 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T05:10:04Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-6720e3fb39e74312a34cdcec9e492ac12023-12-03T12:50:18ZengMDPI AGMolecules1420-30492022-07-012715488710.3390/molecules27154887In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity SearchSharath Belenahalli Shekarappa0Hrvoje Rimac1Julian Lee2Department of Bioinformatics and Life Science, Soongsil University, Seoul 06978, KoreaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy and Biochemistry, University of Zagreb, 10000 Zagreb, CroatiaDepartment of Bioinformatics and Life Science, Soongsil University, Seoul 06978, KoreaQuorum 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.https://www.mdpi.com/1420-3049/27/15/4887quorum sensingAI2 inhibitormolecular dockingmolecular dynamics |
| spellingShingle | Sharath Belenahalli Shekarappa Hrvoje Rimac Julian Lee In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search Molecules quorum sensing AI2 inhibitor molecular docking molecular dynamics |
| title | In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search |
| title_full | In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search |
| title_fullStr | In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search |
| title_full_unstemmed | In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search |
| title_short | In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search |
| title_sort | in silico screening of quorum sensing inhibitor candidates obtained by chemical similarity search |
| topic | quorum sensing AI2 inhibitor molecular docking molecular dynamics |
| url | https://www.mdpi.com/1420-3049/27/15/4887 |
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