Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening
Multiple inhibitors of the antibacterial target, Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst ® pharmacophore from a ligand- S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from th...
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| Veröffentlicht in: | Bioorganic & medicinal chemistry 2008-07, Vol.18 (14), p.3932-3937 |
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| container_title | Bioorganic & medicinal chemistry |
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| creator | Finn, John Stidham, Mark Hilgers, Mark G. C., Kedar |
| description | Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS inhibitors.
Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS ligands. |
| doi_str_mv | 10.1016/j.bmcl.2008.06.032 |
| format | Article |
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Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS inhibitors.
Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS ligands.</description><identifier>ISSN: 0960-894X</identifier><identifier>ISSN: 0968-0896</identifier><identifier>EISSN: 1464-3405</identifier><identifier>EISSN: 1464-3391</identifier><identifier>DOI: 10.1016/j.bmcl.2008.06.032</identifier><identifier>PMID: 18590962</identifier><language>eng</language><publisher>Oxford: Elsevier Ltd</publisher><subject>Amino Acyl-tRNA Synthetases - chemistry ; Aminoacyl-tRNA synthetase ; Anti-Infective Agents - chemical synthesis ; Anti-Infective Agents - pharmacology ; Antibacterial ; Antibacterial agents ; Antibiotics. Antiinfectious agents. Antiparasitic agents ; Binding Sites - drug effects ; Biological and medical sciences ; Chemistry, Pharmaceutical - methods ; Drug Design ; Enzyme Inhibitors - chemical synthesis ; Enzyme Inhibitors - pharmacology ; Ligands ; Medical sciences ; Methionine-tRNA Ligase - antagonists & inhibitors ; Models, Chemical ; Molecular Conformation ; Molecular Structure ; Pharmacology. Drug treatments ; Staphylococcus aureus ; Staphylococcus aureus - enzymology ; Structure-Activity Relationship ; Virtual screening</subject><ispartof>Bioorganic & medicinal chemistry, 2008-07, Vol.18 (14), p.3932-3937</ispartof><rights>2008 Elsevier Ltd</rights><rights>2008 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c415t-a00324d1c3e8ce1e4e611c3f2c7e832205a501223ecb54db5e83a3c85e8abe33</citedby><cites>FETCH-LOGICAL-c415t-a00324d1c3e8ce1e4e611c3f2c7e832205a501223ecb54db5e83a3c85e8abe33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.bmcl.2008.06.032$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3549,27923,27924,45994</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=20544062$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/18590962$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Finn, John</creatorcontrib><creatorcontrib>Stidham, Mark</creatorcontrib><creatorcontrib>Hilgers, Mark</creatorcontrib><creatorcontrib>G. C., Kedar</creatorcontrib><title>Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening</title><title>Bioorganic & medicinal chemistry</title><addtitle>Bioorg Med Chem Lett</addtitle><description>Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS inhibitors.
Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS ligands.</description><subject>Amino Acyl-tRNA Synthetases - chemistry</subject><subject>Aminoacyl-tRNA synthetase</subject><subject>Anti-Infective Agents - chemical synthesis</subject><subject>Anti-Infective Agents - pharmacology</subject><subject>Antibacterial</subject><subject>Antibacterial agents</subject><subject>Antibiotics. Antiinfectious agents. Antiparasitic agents</subject><subject>Binding Sites - drug effects</subject><subject>Biological and medical sciences</subject><subject>Chemistry, Pharmaceutical - methods</subject><subject>Drug Design</subject><subject>Enzyme Inhibitors - chemical synthesis</subject><subject>Enzyme Inhibitors - pharmacology</subject><subject>Ligands</subject><subject>Medical sciences</subject><subject>Methionine-tRNA Ligase - antagonists & inhibitors</subject><subject>Models, Chemical</subject><subject>Molecular Conformation</subject><subject>Molecular Structure</subject><subject>Pharmacology. Drug treatments</subject><subject>Staphylococcus aureus</subject><subject>Staphylococcus aureus - enzymology</subject><subject>Structure-Activity Relationship</subject><subject>Virtual screening</subject><issn>0960-894X</issn><issn>0968-0896</issn><issn>1464-3405</issn><issn>1464-3391</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkMFOGzEQhi3UigTaF-CA9lIEh92Ovba7kbhEES1IASTg0AOS5fXOEke7XrCdSHl7HBK1t_Y0mplv_pn5CTmhUFCg8vuyqHvTFQygKkAWULIDMqZc8rzkID6RMUwk5NWE_x6RoxCWAJQD54dkRCsxSU02Js83DbpoW2t0tIPLhjZzwxq7zLqFrW0cfNjWeoyL1N50eXy4m2Zh4-ICow6Ynd9ifHi8yOpNtrY-rnSXBeMRnXUvX8jnVncBv-7jMXn6efU0u87n979uZtN5bjgVMdeQTucNNSVWBilylDQlLTM_sCoZA6EFUMZKNLXgTS1SVZemSlHXWJbH5Gwn--qHtxWGqHobDHaddjisgpKTJC-F_C_IgAqRdieQ7UDjhxA8turV2177jaKgtt6rpdp6r7beK5AqPZCGTvfqq7rH5u_I3uwEfNsDOhjdtV47Y8MfLv3JOXxwlzsOk2dri14FY9EZbKxHE1Uz2H_d8Q46g6KB</recordid><startdate>20080715</startdate><enddate>20080715</enddate><creator>Finn, John</creator><creator>Stidham, Mark</creator><creator>Hilgers, Mark</creator><creator>G. C., Kedar</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><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>7QL</scope><scope>7QO</scope><scope>7T7</scope><scope>7TM</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>P64</scope><scope>7X8</scope></search><sort><creationdate>20080715</creationdate><title>Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening</title><author>Finn, John ; Stidham, Mark ; Hilgers, Mark ; G. C., Kedar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c415t-a00324d1c3e8ce1e4e611c3f2c7e832205a501223ecb54db5e83a3c85e8abe33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Amino Acyl-tRNA Synthetases - chemistry</topic><topic>Aminoacyl-tRNA synthetase</topic><topic>Anti-Infective Agents - chemical synthesis</topic><topic>Anti-Infective Agents - pharmacology</topic><topic>Antibacterial</topic><topic>Antibacterial agents</topic><topic>Antibiotics. Antiinfectious agents. Antiparasitic agents</topic><topic>Binding Sites - drug effects</topic><topic>Biological and medical sciences</topic><topic>Chemistry, Pharmaceutical - methods</topic><topic>Drug Design</topic><topic>Enzyme Inhibitors - chemical synthesis</topic><topic>Enzyme Inhibitors - pharmacology</topic><topic>Ligands</topic><topic>Medical sciences</topic><topic>Methionine-tRNA Ligase - antagonists & inhibitors</topic><topic>Models, Chemical</topic><topic>Molecular Conformation</topic><topic>Molecular Structure</topic><topic>Pharmacology. Drug treatments</topic><topic>Staphylococcus aureus</topic><topic>Staphylococcus aureus - enzymology</topic><topic>Structure-Activity Relationship</topic><topic>Virtual screening</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Finn, John</creatorcontrib><creatorcontrib>Stidham, Mark</creatorcontrib><creatorcontrib>Hilgers, Mark</creatorcontrib><creatorcontrib>G. C., Kedar</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Biotechnology Research Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Nucleic Acids Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Bioorganic & medicinal chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Finn, John</au><au>Stidham, Mark</au><au>Hilgers, Mark</au><au>G. C., Kedar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening</atitle><jtitle>Bioorganic & medicinal chemistry</jtitle><addtitle>Bioorg Med Chem Lett</addtitle><date>2008-07-15</date><risdate>2008</risdate><volume>18</volume><issue>14</issue><spage>3932</spage><epage>3937</epage><pages>3932-3937</pages><issn>0960-894X</issn><issn>0968-0896</issn><eissn>1464-3405</eissn><eissn>1464-3391</eissn><abstract>Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS inhibitors.
Multiple inhibitors of the antibacterial target,
Staphylococcus aureus MetRS, were identified by virtual screening. The process consisted of building a Catalyst
® pharmacophore from a ligand-
S. aureus MetRS structure and using this pharmacophore to screen a commercial database. The top hits from this search were then docked into the
S. aureus MetRS structure and this information was used to select compounds for testing. This resulted in a high hit rate of compounds that are in distinct structural classes from the known MetRS ligands.</abstract><cop>Oxford</cop><pub>Elsevier Ltd</pub><pmid>18590962</pmid><doi>10.1016/j.bmcl.2008.06.032</doi><tpages>6</tpages></addata></record> |
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| subjects | Amino Acyl-tRNA Synthetases - chemistry Aminoacyl-tRNA synthetase Anti-Infective Agents - chemical synthesis Anti-Infective Agents - pharmacology Antibacterial Antibacterial agents Antibiotics. Antiinfectious agents. Antiparasitic agents Binding Sites - drug effects Biological and medical sciences Chemistry, Pharmaceutical - methods Drug Design Enzyme Inhibitors - chemical synthesis Enzyme Inhibitors - pharmacology Ligands Medical sciences Methionine-tRNA Ligase - antagonists & inhibitors Models, Chemical Molecular Conformation Molecular Structure Pharmacology. Drug treatments Staphylococcus aureus Staphylococcus aureus - enzymology Structure-Activity Relationship Virtual screening |
| title | Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening |
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