Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR
文献类型：期刊论文
| 作者 | Li, R.1; Du, Y.1; Shen, J.2 |
| 刊名 | SAR AND QSAR IN ENVIRONMENTAL RESEARCH
 |
| 出版日期 | 2018-11-02 |
| 卷号 | 29期号:11页码:847-873 |
| 关键词 | BTK inhibitors B-cell malignancies molecule docking 3D-QSAR CoMFA CoMSIA |
| ISSN号 | 1062-936X |
| DOI | 10.1080/1062936X.2018.1518927 |
| 文献子类 | Article |
| 英文摘要 | BTK inhibitors have been proved as an effective target for B-cell malignancies. Ibrutinib is the most advanced irreversible BTK inhibitor for treating mantle cell lymphoma/chronic lymphocytic leukaemia but with existing drug resistance and adverse effects. To design novel effective and safety reversible BTK inhibitors, 115 newly cinnoline analogues were selected to perform molecular docking and 3D-QSAR study because of the main scaffold similarity to Ibrutinib. Both established CoMFA and CoMSIA models obtained high predictive and satisfactory value. CoMFA/CoMSIA contour maps demonstrated that bulky substitutions are preferred at R-1 and R-3 positions, and introducing hydrophilic and negative electrostatic substitutions at R-1 positions is important for improving BTK inhibitory activities. These results will be useful to provide clues for rationally designing novel and high potency BTK inhibitors. |
| WOS关键词 | BRUTONS TYROSINE KINASE ; CHRONIC LYMPHOCYTIC-LEUKEMIA ; B-CELL MALIGNANCY ; MULTIPLE-MYELOMA ; OPEN-LABEL ; IBRUTINIB ; DISCOVERY ; ARTHRITIS ; TRIAL ; CHEMOIMMUNOTHERAPY |
| 资助项目 | National Natural Science Foundation of China[81202389] |
| WOS研究方向 | Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology |
| 语种 | 英语 |
| WOS记录号 | WOS:000447563700001 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279502]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Du, Y. |
| 作者单位 | 1.Qilu Univ Technol, Shandong Acad Sci, Sch Chem & Pharmaceut Engn, Jinan, Shandong, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, R.,Du, Y.,Shen, J.. Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2018,29(11):847-873. |
| APA | Li, R.,Du, Y.,&Shen, J..(2018).Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,29(11),847-873. |
| MLA | Li, R.,et al."Molecular modelling studies on cinnoline-based BTK inhibitors using docking and structure-based 3D-QSAR".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 29.11(2018):847-873. |
入库方式： OAI收割
来源：上海药物研究所
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