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Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study

文献类型：期刊论文

作者Li, Yingying1,2; Peng, Jiale1; Li, Penghua1; Du, Haibo1; Li, Yaping1; Liu, Xingyong1; Zhang, Li1; Wang, Liang-Liang2; Zuo, Zhili1,2
刊名COMPUTATIONAL BIOLOGY AND CHEMISTRY
出版日期2019-04-01
卷号79页码:165-176
ISSN号1476-9271
关键词Pharmacophore modeling Molecular docking Quantitative structure activity relationship (QSAR) Molecular dynamics AMPK Activator
DOI10.1016/j.compbiolchem.2019.02.007
通讯作者Zhang, Li(zhangli19700554@163.com) ; Wang, Liang-Liang(wangliangliang@mail.kib.ac.cn)
英文摘要AMP-activated protein kinase (AMPK) plays a major role in maintaining cellular energy homeostasis by sensing and responding to AMP/ADP concentrations relative to ATP. AMPK has attracted widespread attention as a potential therapeutic target for metabolic diseases such as cancer and cardiovascular diseases. The structure-based 3D pharmacophore model was developed based on the training set. The best pharmacophore model Hypo5 was proposed and validated using a decoy set, an external test set. Hypo5, with the correlation coefficient value of 0.936, cost difference value of 112.08 and low RMS value of 1.63, includes a ionizable positive, a hydrogen bond donor, a hydrogen bond acceptor and two hydrophobic features, which showed a high goodness of fit and enrichment factor. Thus it was used as a 3D query to find potential activator from the SPECS Database. Then the ADMET descriptors were used to filter all of 158 screening molecules. The 41 filtering compounds were subsequently subjected to molecular docking and Quantitative structure activity relationship (QSAR) analysis. Finally, the compound H2 was picked out from those filtering compounds based on the receptor-ligand interaction analysis and the prediction of the QSAR models. And then it was submitted for molecular dynamics (MD) simulations to explore the stability of complex. The result indicates that the candidate could be considered a potential AMPK activator.
WOS研究方向Life Sciences & Biomedicine - Other Topics ; Computer Science
语种英语
WOS记录号WOS:000463124100019
源URL[http://ir.kib.ac.cn/handle/151853/67652]  
专题昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
通讯作者Zhang, Li; Wang, Liang-Liang
作者单位1.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong 643000, Peoples R China
2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China
推荐引用方式
GB/T 7714		 Li, Yingying,Peng, Jiale,Li, Penghua,et al. Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2019,79:165-176.
APA Li, Yingying.,Peng, Jiale.,Li, Penghua.,Du, Haibo.,Li, Yaping.,...&Zuo, Zhili.(2019).Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study.COMPUTATIONAL BIOLOGY AND CHEMISTRY,79,165-176.
MLA Li, Yingying,et al."Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study".COMPUTATIONAL BIOLOGY AND CHEMISTRY 79(2019):165-176.

入库方式： OAI收割

来源：昆明植物研究所

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