| 刘丽娟,李诗晴,王滔,董张超,潘博文,石洋.化学通报,2025,88(5):559-566. |
| 长春西汀衍生物的合成、分子对接及活性评价 |
| Synthesis, Molecular Docking, and Activity Evaluation of Vinpocetine Derivatives |
| 投稿时间：2024-12-11 修订日期：2025-02-07 |
| DOI： |
| 中文关键词: 长春西汀 衍生物的合成 抗肿瘤活性评价 |
| 英文关键词:Vinpocetine Synthesis of derivatives Evaluation of antitumor activity |
| 基金项目:国家自然科学基金项目(82460686)、贵州省科技计划项目(黔科合基础-ZK[2023]一般404,黔科合基础-ZK[2024]一般370)、贵阳市科技计划项目(筑科合同[2024]2-37号)、贵州省高层次创新型人才项目(黔科合平台人才-GCC[2023]047)、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)、贵州省特色食药材高效综合利用科技创新人才团队建设项目(黔科合平台人才-CXTD[2023]020)和贵州省药食同源植物资源开发研究创新人才团队项目(黔教技[2023]069)资助 |
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| 中文摘要: |
| 当前，癌症对人类健康构成了严峻挑战，其临床治愈率普遍较低，因此，迫切需要寻找有效的抗肿瘤药物。本研究成功合成了11个全新的长春西汀衍生物，并通过1H-NMR和13C-NMR技术对其结构进行了确认。为了评估这些衍生物的抗癌潜力，我们采用了计算机辅助药物设计中的分子对接方法，将它们分别与8种已知的抗癌靶点进行了分子对接分析。对接结果通过Discovery Studio软件进行了可视化处理，更深入地了解其结合模式，随后采用MTT法验证了分子对接预测药物活性的准确性。分子对接实验结果显示，化合物4、7、11和13与VEGFR2、FAK、IL-2、Cox-2四种蛋白的分子对接效果最为显著，对接打分绝对值超过了7.5，显示出较高的抗肿瘤活性潜力。在后续的体外抗肿瘤活性实验中发现，化合物7的活性优于阳性对照药顺铂。因此，本研究合成的长春西汀生物为抗肿瘤药物的研发提供了新的思路。 |
| 英文摘要: |
| Cancer currently poses a severe challenge to human health, with clinical cure rates remaining generally low, highlighting the urgent need for effective antitumor drugs. In this study, 11 novel vinpocetine derivatives were successfully synthesized, and their structures were confirmed using 1H-NMR and 13C-NMR. To evaluate the anticancer potential of these derivatives, molecular docking, a method commonly used in computer-aided drug design, was employed to analyze their interactions with eight known anticancer targets. The docking results were visualized using Discovery Studio software to gain a deeper understanding of their binding modes. The MTT assay was then used to verify the accuracy of the predicted drug activities. Molecular docking results showed that compounds 4, 7, 11, and 13 exhibited the most significant docking effects with the proteins VEGFR2, FAK, Cox-2, and IL-2, with docking scores exceeding 7.5, indicating high potential for antitumor activity. Subsequent in vitro antitumor activity assays revealed that compound 7 exhibited superior activity compared to the positive control drug cisplatin. Therefore, the vinpocetine derivatives synthesized in this study provide a new direction for the development of antitumor drugs. |
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