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题名: 3D-QSAR study of sulfonamide inhibitors of human carbonic anhydrase II
作者: Huang, Huoqiang; Pan, Xulin; Tan, Ninghua; Zeng, Guangzhi; Ji, Changjiu
刊名: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
关键词: carbonic anhydrase II ; 3D-QSAR ; sulfonamide
英文摘要: 3D-QSAR models of Comparative of Molecular Field Analysis (CoMFA) and Comparative of Molecular Similarity Indices Analysis (CoMSIA) of 61 potent carbonic anhydrase II (CAII) sulfonamide inhibitors were performed using two methods. The conventional ligand-based 3D-QSAR studies were performed based on the lower energy conformations employing database alignment rule. The receptor-based 3D-QSAR models were also derived using bioactive conformations obtained by docking compounds to the active sites of CAII. The receptor-based model gave q(2) values of 0.623 and 0.562, r(2) values of 0.986 and 0.987 for CoMFA and CoMSIA, respectively, which were much better than those of ligand-based model (q(2) values of 0.532 and 0.466). The predictive ability of the models was validated using the test set of 10 compounds that were not included in the training set of 51 compounds. Results of CoMFA and CoMSIA suggested that heterocyclic sulfonamides are more active than aromatic sulfonamides, in the latter 1,3,5-triazole group substituting one hydrogen atom of the amido is favored and moderate groups in its 4- and 6-position are required. These results provided further understanding of the relationship between the structural features of CAII and its activities, which should be applicable to design and find new potential CAII inhibitors. (c) 2006 Elsevier Masson SAS. All rights reserved.
出版日期: 2007-03-01
卷号: 42, 期号:3, 页码:365-372
DOI标识: 10.1016/j.ejmech.2006.09.022
语种: 英语
ISSN号: 0223-5234
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/15408
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources W China, Inst Bot, Kunming 650204, Yunnan, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Huang, Huoqiang; Pan, Xulin; Tan, Ninghua; Zeng, Guangzhi; Ji, Changjiu.3D-QSAR study of sulfonamide inhibitors of human carbonic anhydrase II,EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2007,42(3):365-372
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