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  3. Synthesis, biological evaluation and molecular modeling of 1,3,4-thiadiazol-2-amide derivatives as novel antitubulin agents

Synthesis, biological evaluation and molecular modeling of 1,3,4-thiadiazol-2-amide derivatives as novel antitubulin agents

  • Bioorg Med Chem. 2014 Aug 1;22(15):4312-22. doi: 10.1016/j.bmc.2014.05.017.
Yu-Jing Li 1,  Ya-Juan Qin 2,  Jigar A Makawana 3,  Yan-Ting Wang 4,  Yan-Qing Zhang 5,  Ya-Liang Zhang 6,  Meng-Ru Yang 7,  Ai-Qin Jiang 8,  Hai-Liang Zhu 9
Affiliations

Affiliations

  • 1 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: liyujing19890210@126.com.
  • 2 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: qingyajuanhebei@163.com.
  • 3 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: Jigar.makawana@gmail.com.
  • 4 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: wangyanting2012@qq.com.
  • 5 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: zyq198903@126.com.
  • 6 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: zhyl.hope.2008@163.com.
  • 7 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: yangmengru34@126.com.
  • 8 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: jianaq@nju.edu.cn.
  • 9 State Key Laboratory of Pharmaceutical Biotechnology, School of Life Sciences, Nanjing University, Nanjing 210093, PR China; School of Medicine, Nanjing University, Nanjing 210093, PR China. Electronic address: zhuhl@nju.edu.cn.
PMID: 24909678 DOI: 10.1016/j.bmc.2014.05.017
Abstract

A series of 1,3,4-thiadiazol-2-amide derivatives (6a-w) were designed and synthesized as potential inhibitors of tubulin polymerization and as Anticancer agents. The in vitro Anticancer activities of these compounds were evaluated against three Cancer cell lines by the MTT method. Among all the designed compounds, compound 6f exhibited the most potent Anticancer activity against A549, MCF-7 and HepG2 Cancer cell lines with IC₅₀ values of 0.03 μM, 0.06 μM and 0.05 μM, respectively. Compound 6f also exhibited significant tubulin polymerization inhibitory activity (IC₅₀=1.73 μM), which was superior to the positive control. The obtained results, along with a 3D-QSAR study and molecular docking that were used for investigating the probable binding mode, could provide an important basis for further optimization of compound 6f as a novel Anticancer agent.

Keywords

1,3,4-Thiadiazol-2-amide derivatives; 3D-QSAR; Anticancer activity; Molecular docking; Tubulin polymerization inhibitors.

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