3D-QSAR of sulfonamide hydroxamic acid HDAC inhibitors
文献类型：期刊论文
| 作者 | Liu, B; Lu, AJ; Liao, CZ; Liu, HB; Zhou, JJ |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2005-03-01 |
| 卷号 | 21期号:3页码:333-337 |
| 关键词 | 3D-QSAR CoMFA histone deacetylase sulfonamide hydroxamic acid autodock |
| ISSN号 | 1000-6818 |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | Histone deacetylase (HDAC) greatly affects the chromatin topology and gene expression, and HDAC can be a new strategy in human cancer or tumour therapy. Hydroxamic acid compounds are component of most of the HDAC inhibitors. Studies on quantitative structure-activity relationship (QSAR) with CoMFA for the bioactivities of a series of sulfonamide hydroxamic acid HDAC inhibitors were carried out successfully, and a good cross-validated correlation (q(2) = 0.704) was obtained. The non-cross-validated partial least squares (PLS) model was also well built and analyzed by the prediction of the active data CoMFA steric, and electrostatic contours. The results show that steric field (0.697) plays a more important role in increasing bioactivity than that of electrostatic field (0.303), and the R5 position prefers a larger group, but the R1 position prefers a smaller group. |
| 英文摘要 | Histone deacetylase (HDAC) greatly affects the chromatin topology and gene expression, and HDAC can be a new strategy in human cancer or tumour therapy. Hydroxamic acid compounds are component of most of the HDAC inhibitors. Studies on quantitative structure-activity relationship (QSAR) with CoMFA for the bioactivities of a series of sulfonamide hydroxamic acid HDAC inhibitors were carried out successfully, and a good cross-validated correlation (q(2) = 0.704) was obtained. The non-cross-validated partial least squares (PLS) model was also well built and analyzed by the prediction of the active data CoMFA steric, and electrostatic contours. The results show that steric field (0.697) plays a more important role in increasing bioactivity than that of electrostatic field (0.303), and the R5 position prefers a larger group, but the R1 position prefers a smaller group. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | HISTONE DEACETYLASE INHIBITORS ; AGENTS ; TRICHOSTATIN ; CANCER ; FIELD |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000227894800022 |
| 公开日期 | 2013-10-25 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4127]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, B,Lu, AJ,Liao, CZ,et al. 3D-QSAR of sulfonamide hydroxamic acid HDAC inhibitors[J]. ACTA PHYSICO-CHIMICA SINICA,2005,21(3):333-337. |
| APA | Liu, B,Lu, AJ,Liao, CZ,Liu, HB,&Zhou, JJ.(2005).3D-QSAR of sulfonamide hydroxamic acid HDAC inhibitors.ACTA PHYSICO-CHIMICA SINICA,21(3),333-337. |
| MLA | Liu, B,et al."3D-QSAR of sulfonamide hydroxamic acid HDAC inhibitors".ACTA PHYSICO-CHIMICA SINICA 21.3(2005):333-337. |
入库方式： OAI收割
来源：过程工程研究所
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