期刊
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
卷 39, 期 6, 页码 2176-2188出版社
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2020.1745284
关键词
Antitumor agents; biological activity; molecule docking; pharmmapper; molecular dynamics simulation
资金
- National Natural Science Foundation of China [21772146]
- Natural Science Foundation of Tianjin [18JCYBJC89800]
- China Postdoctoral Science Foundation [2014T70222]
Novel pyrazole-containing imide derivatives demonstrated significant inhibitory activity against various cancer cell lines, with compounds A2, A4, and A11 showing the highest potency and targeting Hsp90 alpha as a potential drug target.
A new series of novel pyrazole-containing imide derivatives were synthesized and evaluated for their anticancer activities against A-549, Bel7402, and HCT-8 cell lines. Among these compounds A2, A4, A11 and A14 possessed high inhibition activity against A-549 cell lines with IC50 values at 4.91, 3.22, 27.43 and 18.14 mu M, respectively, better than that of 5-fluorouracil (IC50=59.27 mu M). A2, A4, and A11 also exhibited significant inhibitory activity towards HCT-8 and Bel7402 cell lines. Interestingly, the Heat Shock Protein 90 alpha (Hsp90 alpha, PDB ID: 1UYK) was found to be the potential drug target of these synthesized compounds with the aid of PharmMapper server () and docking module of Schrodinger (Maestro 10.2). Additionally, molecular dynamics simulation was performed out to explore the most likely binding mode of compound A2 with Hsp90 alpha. Communicated by Ramaswamy H. Sarma
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