Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria
Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics and unlikely to induce drug resistance. However, toxicity studies on the QSIs remain limited; therefore in this paper we investigated the acute (15 min) and chronic (24 h) toxicity of some potential QSIs on both gram-neg...
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| Veröffentlicht in: | Bulletin of environmental contamination and toxicology 2016-07, Vol.97 (1), p.145-150 |
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| creator | Wang, Dali Lin, Zhifen Huo, Zhengyang Wang, Ting Yao, Zhifeng Cong, Yongping |
| description | Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics and unlikely to induce drug resistance. However, toxicity studies on the QSIs remain limited; therefore in this paper we investigated the acute (15 min) and chronic (24 h) toxicity of some potential QSIs on both gram-negative (
V. fischeri
) and gram-positive bacteria (
B. subtilis
). It was found that the toxicity of the QSIs differed with the toxicity test periods. QSAR models were developed for both the acute and chronic toxicity, using the interaction energies between QSIs and the relevant proteins, and the frontier orbital energies. Based on the QSAR models, it was suggested that QSIs primarily bind with the luciferase at 15 min, but LuxR at 24 h in
V. fischeri
; whereas in
B. subtilis
, the QSIs mainly bind with LuxS. Our study provided an insight into the toxicity mechanism for QSIs during different exposure periods. |
| doi_str_mv | 10.1007/s00128-016-1801-z |
| format | Article |
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V. fischeri
) and gram-positive bacteria (
B. subtilis
). It was found that the toxicity of the QSIs differed with the toxicity test periods. QSAR models were developed for both the acute and chronic toxicity, using the interaction energies between QSIs and the relevant proteins, and the frontier orbital energies. Based on the QSAR models, it was suggested that QSIs primarily bind with the luciferase at 15 min, but LuxR at 24 h in
V. fischeri
; whereas in
B. subtilis
, the QSIs mainly bind with LuxS. Our study provided an insight into the toxicity mechanism for QSIs during different exposure periods.</description><identifier>ISSN: 0007-4861</identifier><identifier>EISSN: 1432-0800</identifier><identifier>DOI: 10.1007/s00128-016-1801-z</identifier><identifier>PMID: 27084097</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Aliivibrio fischeri - drug effects ; Anti-Bacterial Agents - pharmacology ; Antibiotics ; Aquatic Pollution ; Bacillus subtilis - drug effects ; Bacteria ; Chronic toxicity ; Drug resistance ; Earth and Environmental Science ; Ecotoxicology ; Environment ; Environmental Chemistry ; Environmental Health ; Furans - toxicity ; Gram-negative bacteria ; Gram-positive bacteria ; Immunoglobulins ; Lactones - toxicity ; Pollution ; Pyrrolidinones - toxicity ; Quantitative Structure-Activity Relationship ; Quorum Sensing - drug effects ; Risk assessment ; Soil Science & Conservation ; Toxicity ; Toxicity Tests, Acute ; Toxicity Tests, Chronic ; Waste Water Technology ; Water Management ; Water Pollution Control</subject><ispartof>Bulletin of environmental contamination and toxicology, 2016-07, Vol.97 (1), p.145-150</ispartof><rights>Springer Science+Business Media New York 2016</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c405t-bc0929f127e7b873ca8f0b91cc99febafddff3857b748dbd9efe3a517bebf7053</citedby><cites>FETCH-LOGICAL-c405t-bc0929f127e7b873ca8f0b91cc99febafddff3857b748dbd9efe3a517bebf7053</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00128-016-1801-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00128-016-1801-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/27084097$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Wang, Dali</creatorcontrib><creatorcontrib>Lin, Zhifen</creatorcontrib><creatorcontrib>Huo, Zhengyang</creatorcontrib><creatorcontrib>Wang, Ting</creatorcontrib><creatorcontrib>Yao, Zhifeng</creatorcontrib><creatorcontrib>Cong, Yongping</creatorcontrib><title>Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria</title><title>Bulletin of environmental contamination and toxicology</title><addtitle>Bull Environ Contam Toxicol</addtitle><addtitle>Bull Environ Contam Toxicol</addtitle><description>Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics and unlikely to induce drug resistance. However, toxicity studies on the QSIs remain limited; therefore in this paper we investigated the acute (15 min) and chronic (24 h) toxicity of some potential QSIs on both gram-negative (
V. fischeri
) and gram-positive bacteria (
B. subtilis
). It was found that the toxicity of the QSIs differed with the toxicity test periods. QSAR models were developed for both the acute and chronic toxicity, using the interaction energies between QSIs and the relevant proteins, and the frontier orbital energies. Based on the QSAR models, it was suggested that QSIs primarily bind with the luciferase at 15 min, but LuxR at 24 h in
V. fischeri
; whereas in
B. subtilis
, the QSIs mainly bind with LuxS. Our study provided an insight into the toxicity mechanism for QSIs during different exposure periods.</description><subject>Aliivibrio fischeri - drug effects</subject><subject>Anti-Bacterial Agents - pharmacology</subject><subject>Antibiotics</subject><subject>Aquatic Pollution</subject><subject>Bacillus subtilis - drug effects</subject><subject>Bacteria</subject><subject>Chronic toxicity</subject><subject>Drug resistance</subject><subject>Earth and Environmental Science</subject><subject>Ecotoxicology</subject><subject>Environment</subject><subject>Environmental Chemistry</subject><subject>Environmental Health</subject><subject>Furans - toxicity</subject><subject>Gram-negative bacteria</subject><subject>Gram-positive bacteria</subject><subject>Immunoglobulins</subject><subject>Lactones - toxicity</subject><subject>Pollution</subject><subject>Pyrrolidinones - toxicity</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Quorum Sensing - drug effects</subject><subject>Risk assessment</subject><subject>Soil Science & Conservation</subject><subject>Toxicity</subject><subject>Toxicity Tests, Acute</subject><subject>Toxicity Tests, Chronic</subject><subject>Waste Water Technology</subject><subject>Water Management</subject><subject>Water Pollution Control</subject><issn>0007-4861</issn><issn>1432-0800</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>BENPR</sourceid><recordid>eNp1kUFv1DAQhS0EokvhB3BBlrhwMYydZO0cS0VLpVaotJwt2xnvutrYi50g2l9flxSEkDiN9OabN6N5hLzm8J4DyA8FgAvFgK8ZV8DZ3ROy4m0jGCiAp2QFFWKtWvMD8qKUm0p3Sojn5EBIUC30ckXmC3RbE0MZmTUFB3p5dfSVXqQBd4X6lOm0RXqdfgYXpluaPL2cU55HeoWxhLihZ3EbbJhSLnRK9DSbkUXcmCn8QGrisCj7VMIv5aNxE-ZgXpJn3uwKvnqsh-Tbyafr48_s_Mvp2fHROXMtdBOzDnrRey4kSqtk44zyYHvuXN97tMYPg_eN6qSVrRrs0KPHxnRcWrReQtcckneL7z6n7zOWSY-hONztTMQ0F12_ptYd8Kav6Nt_0Js051iv01z2ai04SF4pvlAup1Iyer3PYTT5VnPQD5noJRNdM3lw5_quzrx5dJ7tiMOfid8hVEAsQKmtuMH81-r_ut4DyKiYpw</recordid><startdate>20160701</startdate><enddate>20160701</enddate><creator>Wang, Dali</creator><creator>Lin, Zhifen</creator><creator>Huo, Zhengyang</creator><creator>Wang, Ting</creator><creator>Yao, Zhifeng</creator><creator>Cong, Yongping</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7T7</scope><scope>7TK</scope><scope>7TV</scope><scope>7U7</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>88I</scope><scope>8C1</scope><scope>8FD</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>ATCPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BHPHI</scope><scope>C1K</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>P64</scope><scope>PATMY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PYCSY</scope><scope>Q9U</scope></search><sort><creationdate>20160701</creationdate><title>Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria</title><author>Wang, Dali ; Lin, Zhifen ; Huo, Zhengyang ; Wang, Ting ; Yao, Zhifeng ; Cong, Yongping</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c405t-bc0929f127e7b873ca8f0b91cc99febafddff3857b748dbd9efe3a517bebf7053</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Aliivibrio fischeri - drug effects</topic><topic>Anti-Bacterial Agents - pharmacology</topic><topic>Antibiotics</topic><topic>Aquatic Pollution</topic><topic>Bacillus subtilis - drug effects</topic><topic>Bacteria</topic><topic>Chronic toxicity</topic><topic>Drug resistance</topic><topic>Earth and Environmental Science</topic><topic>Ecotoxicology</topic><topic>Environment</topic><topic>Environmental Chemistry</topic><topic>Environmental Health</topic><topic>Furans - toxicity</topic><topic>Gram-negative bacteria</topic><topic>Gram-positive bacteria</topic><topic>Immunoglobulins</topic><topic>Lactones - toxicity</topic><topic>Pollution</topic><topic>Pyrrolidinones - toxicity</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>Quorum Sensing - drug effects</topic><topic>Risk assessment</topic><topic>Soil Science & Conservation</topic><topic>Toxicity</topic><topic>Toxicity Tests, Acute</topic><topic>Toxicity Tests, Chronic</topic><topic>Waste Water Technology</topic><topic>Water Management</topic><topic>Water Pollution Control</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Dali</creatorcontrib><creatorcontrib>Lin, Zhifen</creatorcontrib><creatorcontrib>Huo, Zhengyang</creatorcontrib><creatorcontrib>Wang, Ting</creatorcontrib><creatorcontrib>Yao, Zhifeng</creatorcontrib><creatorcontrib>Cong, Yongping</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Neurosciences Abstracts</collection><collection>Pollution Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>Public Health Database</collection><collection>Technology Research Database</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>Agricultural & Environmental Science Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Natural Science Collection</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Engineering Research Database</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Science Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Environmental Science Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>Environmental Science Collection</collection><collection>ProQuest Central Basic</collection><jtitle>Bulletin of environmental contamination and toxicology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Dali</au><au>Lin, Zhifen</au><au>Huo, Zhengyang</au><au>Wang, Ting</au><au>Yao, Zhifeng</au><au>Cong, Yongping</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria</atitle><jtitle>Bulletin of environmental contamination and toxicology</jtitle><stitle>Bull Environ Contam Toxicol</stitle><addtitle>Bull Environ Contam Toxicol</addtitle><date>2016-07-01</date><risdate>2016</risdate><volume>97</volume><issue>1</issue><spage>145</spage><epage>150</epage><pages>145-150</pages><issn>0007-4861</issn><eissn>1432-0800</eissn><abstract>Quorum sensing inhibitors (QSIs) are a promising alternative to the antibiotics and unlikely to induce drug resistance. However, toxicity studies on the QSIs remain limited; therefore in this paper we investigated the acute (15 min) and chronic (24 h) toxicity of some potential QSIs on both gram-negative (
V. fischeri
) and gram-positive bacteria (
B. subtilis
). It was found that the toxicity of the QSIs differed with the toxicity test periods. QSAR models were developed for both the acute and chronic toxicity, using the interaction energies between QSIs and the relevant proteins, and the frontier orbital energies. Based on the QSAR models, it was suggested that QSIs primarily bind with the luciferase at 15 min, but LuxR at 24 h in
V. fischeri
; whereas in
B. subtilis
, the QSIs mainly bind with LuxS. Our study provided an insight into the toxicity mechanism for QSIs during different exposure periods.</abstract><cop>New York</cop><pub>Springer US</pub><pmid>27084097</pmid><doi>10.1007/s00128-016-1801-z</doi><tpages>6</tpages></addata></record> |
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| ispartof | Bulletin of environmental contamination and toxicology, 2016-07, Vol.97 (1), p.145-150 |
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| subjects | Aliivibrio fischeri - drug effects Anti-Bacterial Agents - pharmacology Antibiotics Aquatic Pollution Bacillus subtilis - drug effects Bacteria Chronic toxicity Drug resistance Earth and Environmental Science Ecotoxicology Environment Environmental Chemistry Environmental Health Furans - toxicity Gram-negative bacteria Gram-positive bacteria Immunoglobulins Lactones - toxicity Pollution Pyrrolidinones - toxicity Quantitative Structure-Activity Relationship Quorum Sensing - drug effects Risk assessment Soil Science & Conservation Toxicity Toxicity Tests, Acute Toxicity Tests, Chronic Waste Water Technology Water Management Water Pollution Control |
| title | Mechanism-based QSAR Models for the Toxicity of Quorum Sensing Inhibitors to Gram-negative and Gram-positive Bacteria |
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