抗肿瘤蛋白数据库的建立及在海洋小分子化合物反向寻靶中的应用

目的 建立一种快速高效的反向寻靶的计算机模拟方法,用来预测具有抗肿瘤活性的海洋化合物潜在抗肿瘤靶点。方法 本实验主要是利用生物信息学手段,通过寻找与肿瘤相关的调控蛋白和抗肿瘤的靶标蛋白,构建出一个小规模的抗肿瘤蛋白数据库,建立一种比较准确的计算机反向寻靶的方法,并通过已知实验数据证实该方法的可靠性。结果 借助计算机软件模拟分子与靶蛋白的对接,发展了一种基于结构的反向寻靶的计算机模拟方法。结论 已知结果显示该方法能准确、快速且廉价的预测配体小分子与靶标蛋白的结合情况,从而加速了天然海洋小分子化合物抗肿瘤靶点的寻找。

Establishment of the Antitumor Protein Database for the Reverse Target Finding of the Marine Chemical Compounds

Objective Establishment of a fast and efficient computational approach for reverse target finding of the marine chemical compounds with anti-tumor biological activity. Methods This experiment mainly use the method of bioinformatics, through finding proteins related to tumor, to construct a small scale antitumor protein database, and establish an accurate computational reverse target finding approach. The accuracy of this method is validated through the known experimental data. Results A computational reverse target finding method is developed based on structure based molecular docking. Conclusion The known experimental results show that this method can fast, accurately and economically predict the probable targets for the small molecules, and thus speed up the search for the antitumor target of marine chemical compounds.