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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 Using small molecule compounds (natural products, lead compounds, and chemical compounds) as probes, we search possible target biomacromolecules in the target database of known structures and recognize each other through space and energy matching Molecular complexes, and then predict the potential drug targets. In this study, the Target Fishing functional module of Discovery Studio3.5 software was used in combination with the PDB database to analyze the genetic diversity of elephantopus scaber L Gerbera piloselloides L., Bidens pilosa L., Hedyotis cryptantha Dunn, Actaea cimicifuga L., Jasminum nervosum Lour (Including some newly discovered compounds) were tested for anti-tumor and anticancer activity, and molecular docking was used to examine the match between the compound and the receptor. The results showed that the compounds extracted from the above plants and the anticancer and antitumor effect of the pharmacophores matching values ?? are very high, indicating that these plants have high anti-tumor and anticancer activity, for the ethnic medicinal plants In the anti-tumor and anti-cancer drug research and development to provide the theoretical basis.