Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors
文献类型：期刊论文
| 作者 | She, Xin-Xin1; Dong, Qing1; Luo, Hua-Jun1; Wang, Jun-Zhi1; Huang, Nian-Yu1; Deng, Wei-Qiao1,2; Zou, Kun1 |
| 刊名 | MEDICINAL CHEMISTRY RESEARCH
 |
| 出版日期 | 2018 |
| 卷号 | 27期号:1页码:332-340 |
| 关键词 | Molecular Docking Binding Free Energy Bisabolonalone Hydrazone Carboxamides H++ k+-atpase |
| ISSN号 | 1054-2523 |
| DOI | 10.1007/s00044-017-2048-x |
| 文献子类 | Article |
| 英文摘要 | The interaction mechanisms of a series of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors were studied by molecular docking, QM/MM calculation, and MM/GBSA binding free energy analysis methods. The correlation coefficient, R, between calculated Delta G (bind) (the binding free energy with H+,K+-ATPase homology model) and experimental pIC(50) (negative logarithms of 50% inhibition concentration) of ligands is -0.9386. A suitable molecular volume of ligand is needed to dock into the whole binding pocket, which includes Gln127-Leu141 in the loop of TM1-TM2; Arg328-Ala335 in the loop of TM4; Tyr799-Thr815 in the loop of TM5-TM6; Trp899-Phe917 in the loop of TM7-TM8; Leu921-Tyr928 in the loop of TM8; and Asn986-Asn989 in the loop of TM9-TM10. By the decomposed energy comparisons of residues in binding sites, the naphthyl group substituting benzene ring in bisabolonalone hydrazone carboxamides could increase the hydrophobic interaction with Cys813, which is a very important binding site for enhancing the inhibition activity. In addition, Asp137 is another key residue binding with ligand through the hydrogen bond and electrostatic interactions. The results of this analysis could help in further rational design of novel H+,K+-ATPase reversible inhibitors. |
| WOS关键词 | PROTON PUMP INHIBITORS ; GASTRIC H,K ATPASE ; DRUG TARGET ; DERIVATIVES ; H,K-ATPASE ; TRANSPORT ; VESICLES ; SITES ; LOOP |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000419972400029 |
| 出版者 | SPRINGER BIRKHAUSER |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168490]  |
| 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; Wang, Jun-Zhi |
| 作者单位 | 1.China Three Gorges Univ, Coll Biol & Pharmaceut Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | She, Xin-Xin,Dong, Qing,Luo, Hua-Jun,et al. Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors[J]. MEDICINAL CHEMISTRY RESEARCH,2018,27(1):332-340. |
| APA | She, Xin-Xin.,Dong, Qing.,Luo, Hua-Jun.,Wang, Jun-Zhi.,Huang, Nian-Yu.,...&Zou, Kun.(2018).Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors.MEDICINAL CHEMISTRY RESEARCH,27(1),332-340. |
| MLA | She, Xin-Xin,et al."Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors".MEDICINAL CHEMISTRY RESEARCH 27.1(2018):332-340. |
入库方式： OAI收割
来源：大连化学物理研究所
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