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hwoda金虫 (正式写手)
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求助查一篇论文是否被SCI检索-2014.9.4
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作者: S Zhou 文题: Theoretical Studies on Binding and Specificity Mechanisms of Farnesyltransferase (FTase) and Geranylgeranyltransferase Type-I (GGTase-I) Inhibitors by Molecular Modeling. 期刊名: Combinatorial Chemistry & High Throughput Screening 期刊年份: 2014 卷(期),起止页码: 17(6):509-519 全文链接: http://europepmc.org/abstract/med/24444014 数据库名称: Bentham Science Publishers |
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baiyuefei
版主 (文学泰斗)
风雪
- LS-EPI: 1647
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【答案】应助回帖
oven1986: LS-EPI+1, 感谢应助！ 2014-09-05 09:44:59
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Theoretical Studies on Binding and Specificity Mechanisms of Farnesyltransferase (FTase) and Geranylgeranyltransferase Type-I (GGTase-I) Inhibitors by Molecular Modeling 作者:Zhou, SR (Zhou, Shirou) COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING 卷: 17 期: 6 页: 509-519 DOI: 10.2174/1386207317666140120122920 出版年: 2014 查看期刊信息 摘要 Farnesyltransferase (FTase) and geranylgeranyltransferase type-I (GGTase-I) are two members of protein prenyltransferases, which play critical roles in lipid post-translational modifications. Potent inhibitors of FTase and GGTase-I have been confirmed to show favorable influence on the therapies of various diseases, such as cancers, malaria and Toxoplasmosis. However, designing highly specific inhibitors toward FTase or GGTase-I without influencing their binding affinity remains a big challenge. In this work, molecular docking, molecular dynamics (MD) simulations and MM/GBSA free energy calculations were employed to study the bindings of two highly selective inhibitors (lonafarnib and GGTI-2133) towards FTase or GGTase-I. The specificities of the studied inhibitors derived from the predicted binding free energies are consistent with the experimental data. The analysis of the energetic components illustrates that both the non-polar and polar interactions play critical roles in determining the specificity between FTase and GGTase-I. Moreover, the protein-inhibitor interaction spectra for the studied inhibitors were determined through the decomposition of the binding free energies, and the important residues for binding and specificity were highlighted. Our study provides useful information for the rational design of selective FTase or GGTase-I inhibitors. 关键词 作者关键词:Free energy decomposition; FTase; GGTase-I; MM/GBSA; molecular docking; molecular dynamics simulations; Prenyltransferase; specificity KeyWords Plus:FREE-ENERGY CALCULATIONS; PEPTIDE INTERACTION INTERFACE; CHRONIC MYELOID-LEUKEMIA; INDUCED LUNG-CANCER; PROTEIN FARNESYLTRANSFERASE; DRUG-RESISTANCE; FORCE-FIELD; HETEROLOGOUS EXPRESSION; DYNAMICS SIMULATIONS; TRYPANOSOMA-BRUCEI 作者信息 通讯作者地址: Zhou, SR (通讯作者) Yueyang Vocat Tech Coll, Dept Basic Med, Yueyang 414000, Hunan, Peoples R China. 地址: [ 1 ] Yueyang Vocat Tech Coll, Dept Basic Med, Yueyang 414000, Hunan, Peoples R China 电子邮件地址:shirouzhou@126.com 出版商 BENTHAM SCIENCE PUBL LTD, EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES 类别 / 分类 研究方向:Biochemistry & Molecular Biology; Chemistry; Pharmacology & Pharmacy Web of Science 类别:Biochemical Research Methods; Chemistry, Applied; Pharmacology & Pharmacy 文献信息 文献类型:Article 语种:English 入藏号: WOS:000338848600004 ISSN: 1386-2073 电子 ISSN: 1875-5402 期刊信息 Impact Factor (影响因子): Journal Citation Reports® 其他信息 IDS 号: AL0WU Web of Science 核心合集中的 "引用的参考文献": 71 Web of Science 核心合集中的 "被引频次": 0 |
3楼2014-09-04 22:58:40
baiyuefei
版主 (文学泰斗)
风雪
- LS-EPI: 1647
- 应助: 4642 (副教授)
- 贵宾: 46.969
- 金币: 658104
- 散金: 11616
- 红花: 995
- 沙发: 81
- 帖子: 69424
- 在线: 13328.3小时
- 虫号: 676696
- 注册: 2008-12-18
- 性别: GG
- 专业: 合成药物化学
- 管辖: 有机交流
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
hwoda: 金币+10, ★★★★★最佳答案, 谢谢！ 2014-09-04 23:19:50
感谢参与，应助指数 +1
hwoda: 金币+10, ★★★★★最佳答案, 谢谢！ 2014-09-04 23:19:50
2楼2014-09-04 22:58:30
