{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,3]],"date-time":"2025-09-03T10:34:13Z","timestamp":1756895653541},"reference-count":39,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2013,12,26]],"date-time":"2013-12-26T00:00:00Z","timestamp":1388016000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2014,2]]},"abstract":"<jats:p>The development of isozyme\u2010selective carbonic anhydrase inhibitors is currently still a great challenge. In the present study, protein\u2013ligand complex structures were obtained by AutoDock Vina with <jats:styled-content style=\"fixed-case\">SBR<\/jats:styled-content> ((<jats:italic>R<\/jats:italic>)\u2010<jats:italic>N<\/jats:italic>\u2010(3\u2010indol\u20101\u2010yl\u20102\u2010methyl\u2010propyl)\u20104\u2010sulfamoyl\u2010benzamide) as the only inhibitor docked into the binding pockets of human isozymes <jats:styled-content style=\"fixed-case\">CA<\/jats:styled-content> I, <jats:styled-content style=\"fixed-case\">II<\/jats:styled-content>,<jats:styled-content style=\"fixed-case\"> IV<\/jats:styled-content>,<jats:styled-content style=\"fixed-case\"> VI<\/jats:styled-content>,<jats:styled-content style=\"fixed-case\"> IX<\/jats:styled-content>,<jats:styled-content style=\"fixed-case\"> XII<\/jats:styled-content>, and <jats:styled-content style=\"fixed-case\">XIII<\/jats:styled-content>. To make the spatial structures of complexes comparable, the co\u2010ordinates for <jats:styled-content style=\"fixed-case\">CA<\/jats:styled-content> domains were reassigned based on structural alignments. With preferred docking poses of <jats:styled-content style=\"fixed-case\">SBR<\/jats:styled-content> been reduced to seed structures, the LigBuilder was used to build up inhibitor molecules. The results suggested that sulfonamide derivatives with naphthalene, fluorene, and acridan as the scaffold structures can be the potential isozyme\u2010selective <jats:styled-content style=\"fixed-case\">CAI<\/jats:styled-content>s, especially for isozymes <jats:styled-content style=\"fixed-case\">CA II<\/jats:styled-content>,<jats:styled-content style=\"fixed-case\"> IV<\/jats:styled-content>, and <jats:styled-content style=\"fixed-case\">IX<\/jats:styled-content>.<\/jats:p>","DOI":"10.1111\/cbdd.12234","type":"journal-article","created":{"date-parts":[[2013,10,12]],"date-time":"2013-10-12T01:51:32Z","timestamp":1381542692000},"page":"247-258","source":"Crossref","is-referenced-by-count":4,"title":["Discovering Isozyme\u2010Selective Inhibitor Scaffolds of Human Carbonic Anhydrases Using Structural Alignment and De novo Drug Design Approaches"],"prefix":"10.1111","volume":"83","author":[{"given":"Fu","family":"Xiang","sequence":"first","affiliation":[{"name":"Hubei Key Laboratory of 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