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| 喹唑啉酮衍生物的设计合成及抗肿瘤活性预测 |
| Design, Synthesis, and Prediction of Antitumor Activity of Quinazolinone???? Derivatives |
| 投稿时间：2025-03-03 修订日期：2025-03-29 |
| DOI： |
| 中文关键词: 喹唑啉酮 光催化 分子对接 抗肿瘤活性 |
| 英文关键词:Quinazolinones Photocatalysis Molecular Docking Antitumor Activity |
| 基金项目:国家自然基金(22368018);贵州省科技计划项目(黔科合基础-ZK[2024]一般357) |
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| 中文摘要: |
| 我们设计合成了17个喹唑啉酮衍生物,并通过对合成的喹唑啉酮衍生物与8个靶点蛋白(4R2U,1YSI,1Y6B,2BHE,6COX,4GTM,4D4S,2AZ5)进行分子对接。对接结果显示,我们所合成的目标化合物与靶点蛋白4R2U,6COX,1Y6B和2BHE都有很好的对接活性,其打分绝对值都大于5,只有部分化合物与2AZ5,1YSI,4GTM,4D4S对接结果打分绝对值在5以下。进一步采用CCK-8法,将分子对接效果好的化合物与CT-26,Hela细胞进行体外抗肿瘤活性测试。结果显示,作用于CT-26细胞的化合物3d、3h、4c、4f和4i的IC50值高于阳性对照组的IC50值19.22±1.13μM,作用于Hela细胞时发现了优于阳性对照组的化合物4i,4i的IC50值15.98±1.49低于阳性的IC50值16.37±1.25,研究结果可为此类抗肿瘤药物提供有益参考。 |
| 英文摘要: |
| We designed and synthesized 17 quinazolinone derivatives and performed molecular docking of these derivatives with eight target proteins (4R2U, 1YSI, 1Y6B, 2BHE, 6COX, 4GTM, 4D4S, and 2AZ5). The docking results showed that the synthesized target compounds exhibited good docking activity with the target proteins 4R2U, 6COX, 1Y6B, and 2BHE, with absolute docking scores greater than 5. In contrast, only some compounds had docking scores with 2AZ5, 1YSI, 4GTM, and 4D4S that were below 5 in absolute value. We further tested the in vitro antitumor activity of the compounds with good molecular docking results using the CCK-8 method against CT-26 and Hela cells. The results indicated that the IC50 values of compounds 3d, 3h, 4c, 4f, and 4i acting on CT-26 cells were higher than that of the positive control group (19.22±1.13 μM). However, when acting on Hela cells, compound 4i was found to be more effective than the positive control group, with an IC50 value of 15.98±1.49 μM, which is lower than the positive control's IC50 value of 16.37±1.25 μM. These findings provide valuable references for the development of such antitumor drugs. |
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