QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds
Experimentally measured minimum inhibitory concentrations for a series of 83 cyanoborane, fluconazole, carbonylaminobenzoxazole and imidazolylmethylindole derivatives were studied by the methods of QSAR. A good explanatory model with R 2 = 0.788 was obtained and reported. The molecular structures of...
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| Veröffentlicht in: | Bioorganic & medicinal chemistry 2008-07, Vol.16 (14), p.7055-7069 |
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| container_issue | 14 |
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| container_title | Bioorganic & medicinal chemistry |
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| creator | Katritzky, Alan R. Slavov, Svetoslav H. Dobchev, Dimitar A. Karelson, Mati |
| description | Experimentally measured minimum inhibitory concentrations for a series of 83 cyanoborane, fluconazole, carbonylaminobenzoxazole and imidazolylmethylindole derivatives were studied by the methods of QSAR. A good explanatory model with
R
2
=
0.788 was obtained and reported.
The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure–activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with
R
2
=
0.788,
F
=
47.140,
s
2
=
0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software. |
| doi_str_mv | 10.1016/j.bmc.2008.05.014 |
| format | Article |
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R
2
=
0.788 was obtained and reported.
The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure–activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with
R
2
=
0.788,
F
=
47.140,
s
2
=
0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software.</description><identifier>ISSN: 0968-0896</identifier><identifier>EISSN: 1464-3391</identifier><identifier>DOI: 10.1016/j.bmc.2008.05.014</identifier><identifier>PMID: 18550376</identifier><language>eng</language><publisher>Amsterdam: Elsevier Ltd</publisher><subject>Antibiotics. Antiinfectious agents. Antiparasitic agents ; Antifungal activity ; Antifungal agents ; Antifungal Agents - chemistry ; Antifungal Agents - pharmacology ; Biological and medical sciences ; BLMR ; Candida albicans ; Candida albicans - drug effects ; CODESSA PRO ; Medical sciences ; Microbial Sensitivity Tests ; Molecular Structure ; Organic Chemicals - chemistry ; Organic Chemicals - pharmacology ; Pharmacology. Drug treatments ; QSAR ; Quantitative Structure-Activity Relationship ; Software</subject><ispartof>Bioorganic & medicinal chemistry, 2008-07, Vol.16 (14), p.7055-7069</ispartof><rights>2008 Elsevier Ltd</rights><rights>2009 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c412t-5186693f7239e21da90e8d2d8b1e8583b2e29dc1ddf8cd9fc9b4bd287dbdc0683</citedby><cites>FETCH-LOGICAL-c412t-5186693f7239e21da90e8d2d8b1e8583b2e29dc1ddf8cd9fc9b4bd287dbdc0683</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.bmc.2008.05.014$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=20778162$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/18550376$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Katritzky, Alan R.</creatorcontrib><creatorcontrib>Slavov, Svetoslav H.</creatorcontrib><creatorcontrib>Dobchev, Dimitar A.</creatorcontrib><creatorcontrib>Karelson, Mati</creatorcontrib><title>QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds</title><title>Bioorganic & medicinal chemistry</title><addtitle>Bioorg Med Chem</addtitle><description>Experimentally measured minimum inhibitory concentrations for a series of 83 cyanoborane, fluconazole, carbonylaminobenzoxazole and imidazolylmethylindole derivatives were studied by the methods of QSAR. A good explanatory model with
R
2
=
0.788 was obtained and reported.
The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure–activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with
R
2
=
0.788,
F
=
47.140,
s
2
=
0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software.</description><subject>Antibiotics. Antiinfectious agents. Antiparasitic agents</subject><subject>Antifungal activity</subject><subject>Antifungal agents</subject><subject>Antifungal Agents - chemistry</subject><subject>Antifungal Agents - pharmacology</subject><subject>Biological and medical sciences</subject><subject>BLMR</subject><subject>Candida albicans</subject><subject>Candida albicans - drug effects</subject><subject>CODESSA PRO</subject><subject>Medical sciences</subject><subject>Microbial Sensitivity Tests</subject><subject>Molecular Structure</subject><subject>Organic Chemicals - chemistry</subject><subject>Organic Chemicals - pharmacology</subject><subject>Pharmacology. Drug treatments</subject><subject>QSAR</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Software</subject><issn>0968-0896</issn><issn>1464-3391</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkU2PFCEURYnROD2jP8CNYaO7KoGqoiCuJh11TCYxfq0JBY8eOlXQAtXJ_HvpdEd3unqbc09e7kXoFSUtJZS_27fTYlpGiGjJ0BLaP0Eb2vO-6TpJn6INkVw0REh-ha5z3hNCWC_pc3RFxTCQbuQb9PD1--03vEQLsw87HB0uD4B1KN6tYadnrE3xR18esd5pH3LBWx2stxrrefJGh4xdTFhj64-QMuAM5WSJaaeDN9jE5RDXYPML9MzpOcPLy71BPz9--LG9a-6_fPq8vb1vTE9ZaQYqOJedG1kngVGrJQFhmRUTBTGIbmLApDXUWieMlc7IqZ8sE6OdrCFcdDfo7dl7SPHXCrmoxWcD86wDxDWrKu8HLvh_QSolG2ubFaRn0KSYcwKnDskvOj0qStRpB7VXdQd12kGRQdUdaub1Rb5OC9i_iUvxFXhzAXQ2enZJB-PzH46RcRSUs8q9P3NQOzt6SCobD8GA9QlMUTb6f7zxGxLophg</recordid><startdate>20080715</startdate><enddate>20080715</enddate><creator>Katritzky, Alan R.</creator><creator>Slavov, Svetoslav H.</creator><creator>Dobchev, Dimitar A.</creator><creator>Karelson, Mati</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>7QO</scope><scope>7T7</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>M7N</scope><scope>P64</scope><scope>7X8</scope></search><sort><creationdate>20080715</creationdate><title>QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds</title><author>Katritzky, Alan R. ; Slavov, Svetoslav H. ; Dobchev, Dimitar A. ; Karelson, Mati</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c412t-5186693f7239e21da90e8d2d8b1e8583b2e29dc1ddf8cd9fc9b4bd287dbdc0683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Antibiotics. Antiinfectious agents. Antiparasitic agents</topic><topic>Antifungal activity</topic><topic>Antifungal agents</topic><topic>Antifungal Agents - chemistry</topic><topic>Antifungal Agents - pharmacology</topic><topic>Biological and medical sciences</topic><topic>BLMR</topic><topic>Candida albicans</topic><topic>Candida albicans - drug effects</topic><topic>CODESSA PRO</topic><topic>Medical sciences</topic><topic>Microbial Sensitivity Tests</topic><topic>Molecular Structure</topic><topic>Organic Chemicals - chemistry</topic><topic>Organic Chemicals - pharmacology</topic><topic>Pharmacology. Drug treatments</topic><topic>QSAR</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>Software</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Katritzky, Alan R.</creatorcontrib><creatorcontrib>Slavov, Svetoslav H.</creatorcontrib><creatorcontrib>Dobchev, Dimitar A.</creatorcontrib><creatorcontrib>Karelson, Mati</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>Biotechnology Research Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Algology Mycology and Protozoology Abstracts (Microbiology C)</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>Katritzky, Alan R.</au><au>Slavov, Svetoslav H.</au><au>Dobchev, Dimitar A.</au><au>Karelson, Mati</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds</atitle><jtitle>Bioorganic & medicinal chemistry</jtitle><addtitle>Bioorg Med Chem</addtitle><date>2008-07-15</date><risdate>2008</risdate><volume>16</volume><issue>14</issue><spage>7055</spage><epage>7069</epage><pages>7055-7069</pages><issn>0968-0896</issn><eissn>1464-3391</eissn><abstract>Experimentally measured minimum inhibitory concentrations for a series of 83 cyanoborane, fluconazole, carbonylaminobenzoxazole and imidazolylmethylindole derivatives were studied by the methods of QSAR. A good explanatory model with
R
2
=
0.788 was obtained and reported.
The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure–activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with
R
2
=
0.788,
F
=
47.140,
s
2
=
0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software.</abstract><cop>Amsterdam</cop><pub>Elsevier Ltd</pub><pmid>18550376</pmid><doi>10.1016/j.bmc.2008.05.014</doi><tpages>15</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0968-0896 |
| ispartof | Bioorganic & medicinal chemistry, 2008-07, Vol.16 (14), p.7055-7069 |
| issn | 0968-0896 1464-3391 |
| language | eng |
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| source | MEDLINE; Access via ScienceDirect (Elsevier) |
| subjects | Antibiotics. Antiinfectious agents. Antiparasitic agents Antifungal activity Antifungal agents Antifungal Agents - chemistry Antifungal Agents - pharmacology Biological and medical sciences BLMR Candida albicans Candida albicans - drug effects CODESSA PRO Medical sciences Microbial Sensitivity Tests Molecular Structure Organic Chemicals - chemistry Organic Chemicals - pharmacology Pharmacology. Drug treatments QSAR Quantitative Structure-Activity Relationship Software |
| title | QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds |
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