Scholarlink

<p>A series of 1,2,4-triazolo[4,3-<i>b</i>]pyridazine derivatives has been synthesized via oxidative cyclization of pyridazinyl hydrazones in aqueous medium at room temperature. The use of hypervalent iodine (III) reagent as sole oxidant and water as solvent makes the synthetic procedure green. The structure of synthesized compounds was assigned using NMR, FTIR and Mass spectrometry. The in vitro cytotoxicity against the VERO cell line and anticancer activity against the MCF-7 breast carcinoma cell line was investigated. Among all the 1,2,4-triazolo[4,3-<i>b</i>]pyridazines, compounds bearing 2,5-dimethoxyphenyl, 2-furyl, 2-pyridyl and 3,4,5-trimethoxyphenyl at 3-position of triazole were found to be most potent against MCF-7 cell line. The active compounds were subjected to molecular docking at the active site of the NQO2 enzyme (PDB ID: 4ZVM). The docking scores ranging from −&#xa0;6.69 to −&#xa0;8.00&#xa0;kcal/mol, along with key interactions such as hydrogen bonding, suggest a favorable fit of the potent compounds within the active site of the NQO2 enzyme.</p> Graphical abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

1,2,4-Triazolo[4,3-b]pyridazine analogues: synthesis, evaluation of cytotoxicity, anticancer activity and computational analysis

  • 期刊论文

  • 发表日期：

    2025年4月19日

查看全文
  • Monika Sihag,
  • Rinku Soni,
  • Anju Manuja,
  • Dharvi Chhabra,
  • Neha Rani,
  • Sandeep Malik,
  • Kirti Bhardwaj,
  • Balvinder Kumar,
  • Mayank Kinger,
  • Monika Miglani,
  • Deepak Kumar Aneja

摘要

A series of 1,2,4-triazolo[4,3-b]pyridazine derivatives has been synthesized via oxidative cyclization of pyridazinyl hydrazones in aqueous medium at room temperature. The use of hypervalent iodine (III) reagent as sole oxidant and water as solvent makes the synthetic procedure green. The structure of synthesized compounds was assigned using NMR, FTIR and Mass spectrometry. The in vitro cytotoxicity against the VERO cell line and anticancer activity against the MCF-7 breast carcinoma cell line was investigated. Among all the 1,2,4-triazolo[4,3-b]pyridazines, compounds bearing 2,5-dimethoxyphenyl, 2-furyl, 2-pyridyl and 3,4,5-trimethoxyphenyl at 3-position of triazole were found to be most potent against MCF-7 cell line. The active compounds were subjected to molecular docking at the active site of the NQO2 enzyme (PDB ID: 4ZVM). The docking scores ranging from − 6.69 to − 8.00 kcal/mol, along with key interactions such as hydrogen bonding, suggest a favorable fit of the potent compounds within the active site of the NQO2 enzyme.

Graphical abstract