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首页> 外文期刊>RSC Advances >EGFR/HER-2 inhibitors: synthesis, biological evaluation and 3D-QSAR analysis of dihydropyridine-containing thiazolinone derivatives
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EGFR/HER-2 inhibitors: synthesis, biological evaluation and 3D-QSAR analysis of dihydropyridine-containing thiazolinone derivatives

机译：EGFR / HER-2抑制剂：含二氢吡啶的噻唑啉酮衍生物的合成，生物学评价和3D-QSAR分析

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摘要

A series of dihydropyridine containing thiazolinone derivatives (4a-4r) have been designed, synthesized and their biological activities evaluated as potential EGFR and HER-2 kinase inhibitors and in tumor cell antiproliferation. The synthesized compounds were analyzed by H-1-NMR and MS. In addition, compound 4m was scrutinized by X-ray structure analysis. Among them, compound 4r displayed the most potent inhibitory activity (IC50 = 0.099 mu M for EGFR and IC50 = 3.26 mu M for HER-2). Antiproliferative assay results indicated that compound 4r owned high antiproliferative activity against B16-F10, HeLa and MCF-7 in vitro, with IC50 values of 0.09 mu M, 0.29 mu M, and 0.56 mu M, respectively. Docking simulations were further performed to position compound 4r into the EGFR active site to determine the probable binding mode. 3D-QSAR models were built for reasonable design of EGFR/HER-2 inhibitors in the present and the future.
机译：已经设计了一系列含有噻唑啉酮衍生物（4A-4R）的二氢吡啶（4A-4R），合成及其生物活性评估为潜在的EGFR和Her-2激酶抑制剂和肿瘤细胞抗溶解剂。 通过H-1-NMR和MS分析合成的化合物。 此外，通过X射线结构分析仔细仔细仔细仔细筛选化合物4m。 其中，化合物4R显示出最有效的抑制活性（IC50 = EGFR和IC50 = EG50 =3.26μm的=3.26μm）。 抗增殖试验结果表明，化合物4R在体外对B16-F10，HeLa和MCF-7具有高抗增殖活性，IC 50值分别为0.09μm，0.29μm和0.56μm。 进一步进行对接模拟以将化合物4R定位成EGFR活性位点以确定可能的结合模式。 3D-QSAR模型是为本和未来的egfr / Her-2抑制剂的合理设计而设计。

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  • 来源
    《RSC Advances》 |2015年第28期|共10页
  • 作者

    Ren Yu-Jia; Wang Zhong-Chang; Zhang Xin; Qiu Han-Yue; Wang Peng-Fei; Gong Hai-Bin; Jiang Ai-Qin; Zhu Hai-Liang;

  • 作者单位

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

    Xuzhou Cent Hosp Xuzhou 221009 Peoples R China;

    Nanjing Univ Sch Med Nanjing 210093 Jiangsu Peoples R China;

    Nanjing Univ State Key Lab Pharmaceut Biotechnol Nanjing 210093 Jiangsu Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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