| 黄蓉,王媛媛,漆丽芳,周英,刘雄伟,姚震.化学通报,2026,89(4):433-440. |
| 多环喹唑啉酮衍生物的合成及抗肿瘤活性研究 |
| Synthesis and Antitumor Activity Study of Polycyclic Quinazolinone Derivatives |
| 投稿时间：2025-08-25 修订日期：2026-01-19 |
| DOI： |
| 中文关键词: 多环喹唑啉酮 抑制活性 抗肿瘤 靶点蛋白 |
| 英文关键词:Polycyclic quinazolinone Inhibitory activity Antitumor Target protein |
| 基金项目:国家自然科学基金项目(22368018)、贵州省现代中药创制全省重点实验室项目(黔科合平台[2025]019)、贵州省高层次创新型人才项目(黔科合平台人才—GCC[2023]047)和贵州中医药大学项目(GZY-QNYC[2025]03)资助 |
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| 中文摘要: |
| 通过活性拼接原理合成15个多环喹唑啉酮衍生物。这些化合物通过核磁共振波谱和高分辨质谱进行了结构表征。抗肿瘤活性测试结果表明，化合物3b、3e、3m对AGS、A549、HCT116、Hela肿瘤细胞系表现出有效的抑制活性，尤其化合物3m对四株细胞的IC50值都优于阳性对照药物顺铂。对化合物3b、3e、3m进行类药性评价，符合Veber规则Lipinski规则，并与靶点蛋白（PDB:2RKU、PDB:4WKQ）进行分子对接，其对接结果的打分绝对值都大于5；可视化结果显示，化合物3b、3e、3m主要通过羰基，卤素原子，甲氧基与蛋白残基形成氢键、卤素原子等作用力而发挥作用。 |
| 英文摘要: |
| Fifteen polycyclic quinazolinone derivatives were synthesized via the active splicing principle. Their structures were characterized by nuclear magnetic resonance spectroscopy and high-resolution mass spectrometry. Anti-tumor activity assays revealed that compounds 3b, 3e, and 3m exerted effective inhibitory effects on AGS, A549, HCT116, and Hela tumor cell lines. Notably, the IC50 values of compound 3m against all four cell lines were superior to those of cisplatin, the positive control drug. Druglikeness evaluation indicated that compounds 3b, 3e, and 3m complied with both Veber"s rules and Lipinski"s rules. Molecular docking with target proteins (PDB:2RKU, PDB:4WKQ) yielded docking scores with absolute values all exceeding 5. Visualization results demonstrated that these compounds primarily function through interactions such as hydrogen bonds and halogen bonds, which are formed between their carbonyl groups, halogen atoms, methoxy groups and the protein residues. |
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