Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors
文献类型：期刊论文
| 作者 | Lv, Han1; Du, Yongli1; Sheng, Xiehuang2; Gao, Zhipei1; Shen, Jingkang3 |
| 刊名 | FUTURE MEDICINAL CHEMISTRY
 |
| 出版日期 | 2021-07-02 |
| 卷号 | 13期号:16页码:1317-1339 |
| 关键词 | abemaciclib CDK4 CoMFA CoMSIA MD simulation 3D-QSAR |
| ISSN号 | 1756-8919 |
| DOI | 10.4155/fmc-2020-0393 |
| 文献子类 | Article |
| 英文摘要 | Aim: CDK4 is a promising target for breast cancer therapy. This study aimed to explore the structure-activity relationship of CDK4 inhibitor abemaciclib analogs and design potent CDK4 inhibitors for breast cancer treatment. Methods & results: A faithful 3D quantitative structure-activity relationship model was established by molecular docking, comparative molecular field analysis and comparative molecular similarity index analysis based on 56 abemaciclib analogs. Molecular dynamics simulation studies revealed the key residues of the interaction between CDK4 and inhibitors. Four novel inhibitors with satisfactory predicted binding affinity to CDK4 were designed. Conclusion: The 3D quantitative structure-activity relationship and molecular dynamics simulation studies provide valuable insight into the development of novel CDK4 inhibitors. |
| WOS关键词 | DEPENDENT KINASES 4 ; DISCOVERY ; VALIDATION ; DESIGN ; POTENT ; COMFA |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000669995800001 |
| 出版者 | Newlands Press Ltd |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/309378]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Du, Yongli; Sheng, Xiehuang |
| 作者单位 | 1.Qilu Univ Technol, Sch Chem & Chem Engn, Shandong Acad Sci, 3501 Da Xue Rd, Jinan 250353, Peoples R China; 2.Shandong Normal Univ, Coll Chem, Chem Engn & Mat Sci, 88 Wen Hua Dong Rd, Jinan 250014, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, 555 Zu Chong Zhi Rd, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lv, Han,Du, Yongli,Sheng, Xiehuang,et al. Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors[J]. FUTURE MEDICINAL CHEMISTRY,2021,13(16):1317-1339. |
| APA | Lv, Han,Du, Yongli,Sheng, Xiehuang,Gao, Zhipei,&Shen, Jingkang.(2021).Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors.FUTURE MEDICINAL CHEMISTRY,13(16),1317-1339. |
| MLA | Lv, Han,et al."Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors".FUTURE MEDICINAL CHEMISTRY 13.16(2021):1317-1339. |
入库方式： OAI收割
来源：上海药物研究所
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