基于反向找靶的抗肿瘤活性研究

The antitumor and anticancer activity validation of ethnic minority medicinal plants based on the Target Fishing

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。

Reverse molecular docking use small molecule compounds （natural products, lead compounds and chemical composition） as a probe, search the biological macromolecules which may bond in the target database of known structures, through the space and energy matching mutual identification form molecular complexes, thus predict potential drug targets.This study is based on the target fishing and PDB database of Discovery studio 3.5 software to predict the antitumor and anticancer activity validation of ethnic minority medicinal plants such as Elephantopus scaber L., Gerbera piloselloides L., Bidens pilosa L., Hedyotis cryptantha Dunn, Actaea cimicifuga L., dasminum nervosum Lour. The results showed that： these compounds have antitumor, anticancer and other potential biological activity. It can provide a theoretical basis in the development of antitumor and anticancer drugs of ethnic minority medicinal plants. The results showed that： the above compounds extracted from the plants has high fit value with the pharmacophore that have anti-cancer and anti-tumor effect, indicating that these plants have a high anti-tumor and anti-cancer activity, provide a theoretical basis in the development of anti-tumor and anti-cancer drugs for ethnic minority medicinal plants.