Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level
文献类型：期刊论文
| 作者 | Wang, Xiaoyu1,2; Song, Menghua1; Zhao, Shuang1; Li, Huiyu1; Zhao, Qingjie2 ; Shen, Jingshan2
|
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2020-05-23 |
| 卷号 | 46期号:8页码:638-649 |
| 关键词 | SIRT2 inhibitor molecular dynamics simulation TCMs hydrophobic and pi-pi interactions |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2020.1757093 |
| 通讯作者 | Li, Huiyu(huiyuli@shiep.edu.cn) ; Zhao, Qingjie(zhaoqingjie@simm.ac.cn) |
| 英文摘要 | The sirtuins are members of the histone deacetylase family of proteins that participate in a variety of cellular functions and play a close role in cancers. Exploring the proper inhibitors for SIRT2 has attracted great interest in the experiment. However, the detail of the interaction mechanisms between inhibitors and SIRT2 is not well understood. In our study, we synthesised SIRT2 selective inhibitor TPN0_C7 as a model of the proper inhibitor of SIRT2. With the molecular dynamics (MD) simulations, we found that the hydrophobic interactions play the important roles between the inhibitors and SIRT2. According to the conformation character of the inhibitor TPN0_C7, we also explored the natural product, Ge Gen (Puerarol is one of the components.), which is a very effective herb for cancer described in Traditional Chinese Medicine (TCMs) library. Dramatically, we found that the structurally similar inhibitors, Puerarol and TPN0_C7, have the similar binding sites on SIRT2. The hydrophobic and pi-pi interactions between inhibitors and SIRT2 are important during the progress of the dynamic simulations. In summary, our study uncovers the interaction mechanisms between the inhibitors and SIRT2 at atom level, which may provide clues to explore more proper inhibitors from TCMs. |
| WOS关键词 | TRADITIONAL CHINESE MEDICINE ; STRUCTURAL BASIS ; CELL-DEATH ; CANCER ; DEACETYLASE ; DISCOVERY ; SELECTIVITY ; CARCINOMA ; APOPTOSIS ; SIRTUINS |
| 资助项目 | `Personalized Medicines -Molecular Signature-based Drug Discovery and Development', Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12040322] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000532064700001 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/280387]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Li, Huiyu; Zhao, Qingjie |
| 作者单位 | 1.Shanghai Univ Elect Power, Coll Math & Phys, Shanghai, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Xiaoyu,Song, Menghua,Zhao, Shuang,et al. Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level[J]. MOLECULAR SIMULATION,2020,46(8):638-649. |
| APA | Wang, Xiaoyu,Song, Menghua,Zhao, Shuang,Li, Huiyu,Zhao, Qingjie,&Shen, Jingshan.(2020).Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level.MOLECULAR SIMULATION,46(8),638-649. |
| MLA | Wang, Xiaoyu,et al."Molecular dynamics simulations reveal the mechanism of the interactions between the inhibitors and SIRT2 at atom level".MOLECULAR SIMULATION 46.8(2020):638-649. |
入库方式： OAI收割
来源：上海药物研究所
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