| Structure-based design of peptides against g3bp with cytotoxicity on tumor cells | |
| Cui, Wei3; Wei, Zhuo3; Chen, Quan3; Cheng, Yuanhua2; Geng, Lingling1; Zhang, Jian1; Chen, Jianhua1; Hou, Tingjun4,5; Ji, Mingjuan3 | |
| 刊名 | Journal of chemical information and modeling
 |
| 2010-03-01 | |
| 卷号 | 50期号:3页码:380-387 |
| ISSN号 | 1549-9596 |
| DOI | 10.1021/ci900404p |
| 通讯作者 | Chen, jianhua(chenjianhua@katygenpharma.com) |
| 英文摘要 | Herein, we report a successful application of molecular modeling techniques to design two novel peptides with cytotoxicity on tumor cells. first, the interactions between the nuclear transport factor 2 (ntf2)-like domain of g3bp and the sh3 domain of rasgap were studied by a well-designed protocol, which combines homology modeling, protein/protein docking, molecular dynamics simulations, molecular mechanics/generalized born surface area (mm/gbsa) free energy calculations, and mm/gbsa free energy decomposition analysis together. then, based on the theoretical predictions, two novel peptides were designed and synthesized for biological assays, and they showed an obvious sensitizing effect on cis-platin. furthermore, the deigned peptides had no significant effects on normal cells, while cis-platin did. our results demonstrate that it is feasible to use the peptides to enhance the efficacy of clinical drugs and to kill cancer cells selectively. we believe that our work should be very useful for finding new therapies for cancers. |
| WOS关键词 | GTPASE-ACTIVATING PROTEIN ; FREE-ENERGY DECOMPOSITION ; CONTINUUM SOLVENT MODELS ; MOLECULAR-DYNAMICS ; DRUG-RESISTANCE ; DIVERSE SET ; SH3 DOMAIN ; BINDING ; SIMULATIONS ; MECHANICS |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry ; Computer Science |
| WOS类目 | Chemistry, Medicinal ; Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000275858000006 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2415413 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Chen, Jianhua |
| 作者单位 | 1.Wuhan KatyGen Pharmaceut Inc, Wuhan 430074, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 3.Chinese Acad Sci, Dept Chem, Grad Univ, Beijing 100049, Peoples R China 4.Soochow Univ, Funct Nano & Soft Mat Lab FUNSOM, Suzhou 215123, Jiangsu, Peoples R China 5.Soochow Univ, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cui, Wei,Wei, Zhuo,Chen, Quan,et al. Structure-based design of peptides against g3bp with cytotoxicity on tumor cells[J]. Journal of chemical information and modeling,2010,50(3):380-387. |
| APA | Cui, Wei.,Wei, Zhuo.,Chen, Quan.,Cheng, Yuanhua.,Geng, Lingling.,...&Ji, Mingjuan.(2010).Structure-based design of peptides against g3bp with cytotoxicity on tumor cells.Journal of chemical information and modeling,50(3),380-387. |
| MLA | Cui, Wei,et al."Structure-based design of peptides against g3bp with cytotoxicity on tumor cells".Journal of chemical information and modeling 50.3(2010):380-387. |
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