Molecular topology: a strategy to identify novel compounds against ulcerative colitis
In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure–activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) a...
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| Veröffentlicht in: | Molecular diversity 2017-02, Vol.21 (1), p.219-234 |
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| creator | Gálvez-Llompart, María Recio, Maria C. García-Domenech, Ramón Gálvez, Jorge |
| description | In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure–activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) and tumor necrosis factor alpha (
TNF-
α
) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-
l
-tartrate, and Ro 41-0960. These four compounds were then tested in vitro and in vivo and confirmed AMA and Ro 41-0960 as the best lead candidates for further development against UC. |
| doi_str_mv | 10.1007/s11030-016-9706-7 |
| format | Article |
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TNF-
α
) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-
l
-tartrate, and Ro 41-0960. These four compounds were then tested in vitro and in vivo and confirmed AMA and Ro 41-0960 as the best lead candidates for further development against UC.</description><identifier>ISSN: 1381-1991</identifier><identifier>EISSN: 1573-501X</identifier><identifier>DOI: 10.1007/s11030-016-9706-7</identifier><identifier>PMID: 27734189</identifier><language>eng</language><publisher>Cham: Springer International Publishing</publisher><subject>Animals ; Biochemistry ; Biomedical and Life Sciences ; Chemical compounds ; Colitis, Ulcerative - drug therapy ; Colitis, Ulcerative - metabolism ; Drug Design ; Drug Evaluation, Preclinical ; Inflammatory bowel disease ; Life Sciences ; Mice ; Models, Statistical ; Molecular chemistry ; Nitric Oxide Synthase Type II - biosynthesis ; Nitric Oxide Synthase Type II - metabolism ; Nitrites - metabolism ; Organic Chemistry ; Original Article ; Pharmacy ; Polymer Sciences ; Quantitative Structure-Activity Relationship ; RAW 264.7 Cells ; Topology ; Tumor Necrosis Factor-alpha - biosynthesis ; Tumor Necrosis Factor-alpha - metabolism ; Ulcers</subject><ispartof>Molecular diversity, 2017-02, Vol.21 (1), p.219-234</ispartof><rights>Springer International Publishing Switzerland 2016</rights><rights>Molecular Diversity is a copyright of Springer, 2017.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-88e8b1b58713298fb2794f345d9e5b79efe30334f0116b03b1d7b9648cb7bd43</citedby><cites>FETCH-LOGICAL-c372t-88e8b1b58713298fb2794f345d9e5b79efe30334f0116b03b1d7b9648cb7bd43</cites><orcidid>0000-0002-0718-4143</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11030-016-9706-7$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11030-016-9706-7$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/27734189$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Gálvez-Llompart, María</creatorcontrib><creatorcontrib>Recio, Maria C.</creatorcontrib><creatorcontrib>García-Domenech, Ramón</creatorcontrib><creatorcontrib>Gálvez, Jorge</creatorcontrib><title>Molecular topology: a strategy to identify novel compounds against ulcerative colitis</title><title>Molecular diversity</title><addtitle>Mol Divers</addtitle><addtitle>Mol Divers</addtitle><description>In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure–activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) and tumor necrosis factor alpha (
TNF-
α
) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-
l
-tartrate, and Ro 41-0960. These four compounds were then tested in vitro and in vivo and confirmed AMA and Ro 41-0960 as the best lead candidates for further development against UC.</description><subject>Animals</subject><subject>Biochemistry</subject><subject>Biomedical and Life Sciences</subject><subject>Chemical compounds</subject><subject>Colitis, Ulcerative - drug therapy</subject><subject>Colitis, Ulcerative - metabolism</subject><subject>Drug Design</subject><subject>Drug Evaluation, Preclinical</subject><subject>Inflammatory bowel disease</subject><subject>Life Sciences</subject><subject>Mice</subject><subject>Models, Statistical</subject><subject>Molecular chemistry</subject><subject>Nitric Oxide Synthase Type II - biosynthesis</subject><subject>Nitric Oxide Synthase Type II - metabolism</subject><subject>Nitrites - metabolism</subject><subject>Organic Chemistry</subject><subject>Original Article</subject><subject>Pharmacy</subject><subject>Polymer Sciences</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>RAW 264.7 Cells</subject><subject>Topology</subject><subject>Tumor Necrosis Factor-alpha - biosynthesis</subject><subject>Tumor Necrosis Factor-alpha - metabolism</subject><subject>Ulcers</subject><issn>1381-1991</issn><issn>1573-501X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp1kF1LwzAUhoMoTqc_wBspeONNNadpm8Q7GX7BxJsJ3oWmPS0daTOTdrB_b8amiOBVQs7zvic8hFwAvQFK-a0HoIzGFPJYcprH_ICcQMZZnFH4OAx3JiAGKWFCTr1fUhpSwI7JJOGcpSDkCXl_tQbL0RQuGuzKGtts7qIi8oMrBmw24TFqK-yHtt5EvV2jiUrbrezYVz4qmqLt_RCNpsSAt2sMQ9MOrT8jR3VhPJ7vzylZPD4sZs_x_O3pZXY_j0vGkyEWAoUGnQkOLJGi1gmXac3SrJKYaS6xRkYZS2sKkGvKNFRcyzwVpea6StmUXO9qV85-jugH1bW-RGOKHu3oFQiWpQCMs4Be_UGXdnR9-Fygci4TKWkWKNhRpbPeO6zVyrVd4TYKqNoqVzvlKihXW-WKh8zlvnnUHVY_iW_HAUh2gA-jvkH3a_W_rV9GJovK</recordid><startdate>20170201</startdate><enddate>20170201</enddate><creator>Gálvez-Llompart, María</creator><creator>Recio, Maria C.</creator><creator>García-Domenech, Ramón</creator><creator>Gálvez, Jorge</creator><general>Springer International Publishing</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>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>88I</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</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>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-0718-4143</orcidid></search><sort><creationdate>20170201</creationdate><title>Molecular topology: a strategy to identify novel compounds against ulcerative colitis</title><author>Gálvez-Llompart, María ; Recio, Maria C. ; García-Domenech, Ramón ; Gálvez, Jorge</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-88e8b1b58713298fb2794f345d9e5b79efe30334f0116b03b1d7b9648cb7bd43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Animals</topic><topic>Biochemistry</topic><topic>Biomedical and Life Sciences</topic><topic>Chemical compounds</topic><topic>Colitis, Ulcerative - drug therapy</topic><topic>Colitis, Ulcerative - metabolism</topic><topic>Drug Design</topic><topic>Drug Evaluation, Preclinical</topic><topic>Inflammatory bowel disease</topic><topic>Life Sciences</topic><topic>Mice</topic><topic>Models, Statistical</topic><topic>Molecular chemistry</topic><topic>Nitric Oxide Synthase Type II - biosynthesis</topic><topic>Nitric Oxide Synthase Type II - metabolism</topic><topic>Nitrites - metabolism</topic><topic>Organic Chemistry</topic><topic>Original Article</topic><topic>Pharmacy</topic><topic>Polymer Sciences</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>RAW 264.7 Cells</topic><topic>Topology</topic><topic>Tumor Necrosis Factor-alpha - biosynthesis</topic><topic>Tumor Necrosis Factor-alpha - metabolism</topic><topic>Ulcers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gálvez-Llompart, María</creatorcontrib><creatorcontrib>Recio, Maria C.</creatorcontrib><creatorcontrib>García-Domenech, Ramón</creatorcontrib><creatorcontrib>Gálvez, Jorge</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>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>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</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>ProQuest Science Journals</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><jtitle>Molecular diversity</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gálvez-Llompart, María</au><au>Recio, Maria C.</au><au>García-Domenech, Ramón</au><au>Gálvez, Jorge</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular topology: a strategy to identify novel compounds against ulcerative colitis</atitle><jtitle>Molecular diversity</jtitle><stitle>Mol Divers</stitle><addtitle>Mol Divers</addtitle><date>2017-02-01</date><risdate>2017</risdate><volume>21</volume><issue>1</issue><spage>219</spage><epage>234</epage><pages>219-234</pages><issn>1381-1991</issn><eissn>1573-501X</eissn><abstract>In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure–activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) and tumor necrosis factor alpha (
TNF-
α
) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-
l
-tartrate, and Ro 41-0960. These four compounds were then tested in vitro and in vivo and confirmed AMA and Ro 41-0960 as the best lead candidates for further development against UC.</abstract><cop>Cham</cop><pub>Springer International Publishing</pub><pmid>27734189</pmid><doi>10.1007/s11030-016-9706-7</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0002-0718-4143</orcidid></addata></record> |
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| subjects | Animals Biochemistry Biomedical and Life Sciences Chemical compounds Colitis, Ulcerative - drug therapy Colitis, Ulcerative - metabolism Drug Design Drug Evaluation, Preclinical Inflammatory bowel disease Life Sciences Mice Models, Statistical Molecular chemistry Nitric Oxide Synthase Type II - biosynthesis Nitric Oxide Synthase Type II - metabolism Nitrites - metabolism Organic Chemistry Original Article Pharmacy Polymer Sciences Quantitative Structure-Activity Relationship RAW 264.7 Cells Topology Tumor Necrosis Factor-alpha - biosynthesis Tumor Necrosis Factor-alpha - metabolism Ulcers |
| title | Molecular topology: a strategy to identify novel compounds against ulcerative colitis |
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