Design, synthesis and biological evaluation of bisabolangelone oxime derivatives as potassium-competitive acid blockers (P-CABs)
文献类型：期刊论文
| 作者 | Wang, Wen-Bin1; Huang, Nian-Yu1; Chen, Lei1; Luo, Hua-Jun1; Wang, Jun-Zhi1; Deng, Wei-Qiao2; Zou, Kun1 |
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
 |
| 出版日期 | 2016-05-01 |
| 卷号 | 26期号:9页码:2268-2272 |
| 关键词 | P-cabs Bisabolangelone Drug Rational Design Synthesis H++ k+-atpase Inhibitory Activities |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2016.03.051 |
| 文献子类 | Article |
| 英文摘要 | With the aim of searching novel P-CABs, seven bisabolangelone oxime derivatives were designed, synthesized, characterized and evaluated the H+, K+-ATPase inhibitory activities guided by computer aided drug design methods. The binding free energy calculations were in good agreement with the experiment results with the correlation coefficient R of -0.9104 between Delta G(bind) and pIC(50) of ligands. Compound 5 exhibited the best inhibitory activity (pIC(50) = 6.36) and most favorable binding free energy (DGbind = -47.67 kcal/mol) than other derivatives. The binding sites of these compounds were found to be the hydrophobic substituted groups with the Cys813 residue by the decomposed binding free energy analysis. (C) 2016 Elsevier Ltd. All rights reserved. |
| WOS关键词 | INDUCED-FIT DOCKING ; GASTRIC H,K-ATPASE ; DRUG TARGET ; ATPASE ; H+,K+-ATPASE ; INHIBITORS ; BINDING ; MECHANICS ; LOOP |
| WOS研究方向 | Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000373739700033 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170740]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Luo, Hua-Jun |
| 作者单位 | 1.China Three Gorges Univ, Coll Biol & Pharmaceut Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Wen-Bin,Huang, Nian-Yu,Chen, Lei,et al. Design, synthesis and biological evaluation of bisabolangelone oxime derivatives as potassium-competitive acid blockers (P-CABs)[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2016,26(9):2268-2272. |
| APA | Wang, Wen-Bin.,Huang, Nian-Yu.,Chen, Lei.,Luo, Hua-Jun.,Wang, Jun-Zhi.,...&Zou, Kun.(2016).Design, synthesis and biological evaluation of bisabolangelone oxime derivatives as potassium-competitive acid blockers (P-CABs).BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,26(9),2268-2272. |
| MLA | Wang, Wen-Bin,et al."Design, synthesis and biological evaluation of bisabolangelone oxime derivatives as potassium-competitive acid blockers (P-CABs)".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 26.9(2016):2268-2272. |
入库方式： OAI收割
来源：大连化学物理研究所
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