Studies on two types of ptp1b inhibitors for the treatment of type 2 diabetes: hologram qsar for oba and bbb analogues
文献类型：期刊论文
| 作者 | Cheng, Yuanhua2; Zhou, Mei1; Tung, Chen-Ho2; Ji, Mingjuan1; Zhang, Fushi2 |
| 刊名 | Bioorganic & medicinal chemistry letters
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 20期号:11页码:3329-3337 |
| 关键词 | Hqsar Ptp1b Inhibitors Oba Bbb |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2010.04.033 |
| 通讯作者 | Ji, mingjuan(jmj@gucas.ac.cn) |
| 英文摘要 | Hologram quantitative structure-activity relationships (hqsar) analysis were conducted on two series of ptp1b inhibitors, 39 2-(oxalylamino) benzoic acid (oba) analogues and 60 benzofuran and benzothiophene biphenyls (bbb) analogues. the optimal hqsar model of the oba analogue has q(2) = 0.592 and r(2) = 0.940, while the optimal hqsar model for the bbb analogues shows q(2) = 0.667 and r(2) = 0.863. two models were employed to predict the biological activities of two test sets. for oba analogues, the optimal model was validated by an external test set of six compounds with satisfactory predictive r(2) value of 0.786. for bbb analogues, the optimal model shows satisfactory predictive r(2) value of 0.866 for an external test set of 10 compounds. the contribution maps derived from the optimal hqsar models are consistent with the biological activities of the studied compounds. two virtual combinatorial libraries were designed and screened by the optimal hqsar models and potential candidates with high predictive biological activities were discovered. this work may provide valuable information for future design of more promising inhibitors for ptp1b. (c) 2010 elsevier ltd. all rights reserved. |
| WOS关键词 | PROTEIN-TYROSINE-PHOSPHATASE ; INSULIN SENSITIVITY ; 1B INHIBITORS ; RECEPTOR ; PHOSPHORYLATION ; RESISTANCE ; BIPHENYLS ; DISCOVERY ; DOCKING ; KINASES |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry |
| WOS类目 | Chemistry, Medicinal ; Chemistry, Organic |
| 语种 | 英语 |
| WOS记录号 | WOS:000277788900029 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2406744 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ji, Mingjuan |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Tsinghua Univ, Dept Chem, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Yuanhua,Zhou, Mei,Tung, Chen-Ho,et al. Studies on two types of ptp1b inhibitors for the treatment of type 2 diabetes: hologram qsar for oba and bbb analogues[J]. Bioorganic & medicinal chemistry letters,2010,20(11):3329-3337. |
| APA | Cheng, Yuanhua,Zhou, Mei,Tung, Chen-Ho,Ji, Mingjuan,&Zhang, Fushi.(2010).Studies on two types of ptp1b inhibitors for the treatment of type 2 diabetes: hologram qsar for oba and bbb analogues.Bioorganic & medicinal chemistry letters,20(11),3329-3337. |
| MLA | Cheng, Yuanhua,et al."Studies on two types of ptp1b inhibitors for the treatment of type 2 diabetes: hologram qsar for oba and bbb analogues".Bioorganic & medicinal chemistry letters 20.11(2010):3329-3337. |
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来源：中国科学院大学
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