Computer-Aided Drug Design in Epigenetics
文献类型：期刊论文
| 作者 | Lu, Wenchao1,2; Zhang, Rukang1,2; Jiang, Hao1,2; Zhang, Huimin1,3; Luo, Cheng1,2
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| 刊名 | FRONTIERS IN CHEMISTRY
 |
| 出版日期 | 2018-03-12 |
| 卷号 | 6 |
| 关键词 | drug discovery epigenetics small-molecule inhibitor computer-aided drug design virtual screening |
| ISSN号 | 2296-2646 |
| DOI | 10.3389/fchem.2018.00057 |
| 文献子类 | Review |
| 英文摘要 | Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field. |
| WOS关键词 | SMALL-MOLECULE INHIBITORS ; HISTONE DEACETYLASE INHIBITORS ; ARGININE METHYLTRANSFERASE 1 ; PROTEIN-PROTEIN INTERACTION ; LINEAGE LEUKEMIA INTERFACE ; BET BROMODOMAIN INHIBITORS ; VIRTUAL SCREENING APPROACH ; TUMOR-SUPPRESSOR GENES ; MENIN-MLL INTERACTION ; CANCER-CELL-GROWTH |
| 资助项目 | National Natural Science Foundation of China[81625022] ; National Natural Science Foundation of China[21472208] ; National Natural Science Foundation of China[81430084] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000427258400001 |
| 出版者 | FRONTIERS MEDIA SA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279855]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Luo, Cheng |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res,State Key Lab Drug Res, Shanghai, Peoples R China; 2.Univ Chinese Acad Sci, Dept Pharm, Beijing, Peoples R China; 3.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Wenchao,Zhang, Rukang,Jiang, Hao,et al. Computer-Aided Drug Design in Epigenetics[J]. FRONTIERS IN CHEMISTRY,2018,6. |
| APA | Lu, Wenchao,Zhang, Rukang,Jiang, Hao,Zhang, Huimin,&Luo, Cheng.(2018).Computer-Aided Drug Design in Epigenetics.FRONTIERS IN CHEMISTRY,6. |
| MLA | Lu, Wenchao,et al."Computer-Aided Drug Design in Epigenetics".FRONTIERS IN CHEMISTRY 6(2018). |
入库方式： OAI收割
来源：上海药物研究所
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