基于反向找靶的抗肿瘤活性研究

发布时间：2018-05-10 17:42

本文选题：药用植物 + 反向找靶　；参考：《计算机与应用化学》2016年03期

【摘要】：反向分子对接以小分子化合物(天然产物、先导化合物及化学合成物)为探针,在已知结构的靶点数据库内搜寻可能与之结合的生物大分子,通过空间和能量匹配相互识别形成分子复合物,进而预测药物潜在的作用靶点。本研究运用Discovery Studio3.5软件的反向找靶(Target Fishing)功能模块、结合蛋白质数据库(PDB database)对我们民族植物学创新团队所采集到的少数民族药用植物地胆草(Elephantopus scaber L.)、毛大丁草(Gerbera piloselloides L.)、三叶鬼针草(Bidens pilosa L.)、闭花耳草(Hedyotis cryptantha Dunn)、升麻(Actaea cimicifuga L.)、青藤仔(Jasminum nervosum Lour.)中所提取的化学成分(包括一些新发现的化合物)进行抗肿瘤和抗癌活性的验证,并利用分子对接技术考察化合物与受体之间的匹配情况。结果表明:以上植物中所提取的化合物与具有抗癌和抗肿瘤作用的药效团的匹配值都非常高,表明这些植物都具有较高的抗肿瘤及抗癌活性,为少数民族药用植物在抗肿瘤和抗癌药物的研发提供理论基础。
[Abstract]:Reverse molecular docking uses small molecule compound ( natural product , lead compound and chemical composition ) as probe to search the biological macromolecules which may be bound to it in the target database of known structure . It can be used to identify the potential target of drug . The chemical constituents extracted from above plants ( including some newly discovered compounds ) are verified by anti - tumor and anti - cancer activity , and the matching between the compound and the receptor is investigated by means of molecular docking technology . The results show that the compounds extracted from the above plants have high matching values with the pharmacophore with anti - cancer and anti - tumor effects , suggesting that these plants have higher antitumor and anti - cancer activity , and provide theoretical basis for the research and development of anti - tumor and anti - cancer drugs for ethnic minority medicinal plants .

【作者单位】：中央民族大学生命与环境科学学院;
【基金】：中央民族大学一流大学一流学科建设项目(YLDX01013)
【分类号】：R96

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