中国中药杂志

2020, v.45(16) 3908-3914

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对照亲和超滤液质联用和分子对接技术筛选博落回种子中的G-四链体配体
Screening of G-quadruplex ligands from Macleaya cordata extract by contrast ultrafiltration with liquid chromatography-mass spectrometry and molecular docking

高岩;秦卫卫;葛跃伟;孙悦;严优芍;曾宇;王峰;
GAO Yan;QIN Wei-wei;GE Yue-wei;SUN Yue;YAN You-shao;ZENG Yu;WANG Feng;School of Traditional Chinese Medicine, Guangdong Pharmaceutical University;Key Laboratory of Digital Quality Evaluation of Chinese Materia Medica of State Administration of Traditional Chinese Medicine;Engineering Technology Research Center for Chinese Materia Medica Quality of the Universities of Guangdong Province;

摘要(Abstract):

G-四链体已成为肿瘤治疗和抗肿瘤开发的重要靶点。现代药理学证明,博落回Macleaya cordata有抗炎、抗菌、抗肿瘤等药理作用。亲和超滤法可快速筛选药物活性成分,但G-四链体DNA配体难以解离,因此该研究建立了对照亲和超滤方法,通过HPLC-MS检测超滤后的滤液成分,与空白对照,筛选博落回种子中和人体端粒DNA(HT4)有结合作用的配体。由结果可知,相对丰度大于30%且峰面积差异大于20%的有2个,经质谱鉴定分别为血根碱(SAN)和白屈菜红碱(CHE),其圆二色谱构象进一步证明SAN和CHE是HT4的活性配体。另鉴定了丰度较大但峰面积差异较小的原阿片碱(PRO)、别隐品碱(ALL),计算了SAN,CHE,PRO,ALL的结合率,并用分子对接方法比较分析,结合力评分与结合率一致,说明该方法可以用于混合物中活性成分筛选。
G-quadruplex DNA has become an important target for tumor therapy and anti-tumor development. Modern pharmacology has proved that Macleaya cordata has anti-inflammatory, antibacterial, anti-tumor and other pharmacological effects. Affinity ultrafiltration method can screen active ingredients from compounds rapidly, but G-quadruplex DNA ligands are difficult to dissociate, which is a key step in conventional ultrafiltration method. In this paper, the filtrates after ultrafiltration were determined by HPLC-MS in substitution. The peaks with 20% reduction of MS response from the incubation vs control were considered to be ligand components to G-quadruplex. Two of the peaks with the relative abundance above 30% were identified as sanguinarine(SAN) and chelerine(CHE). Their circular dichroism conformations further proved that SAN and CHE are active ligands of HT4. In addition, another two gradients with high relative abundance were identified as protopine(PRO) and allpcryprotopine(ALL). The binding rate of SAN, CHE, PRO and ALL was calculated according to the HPLC-MS results, and the results showed a consistency with that of the molecular docking method. The proposed method can be used to screen active components from mixture.

关键词(KeyWords): 博落回;超滤;液质联用;G-四链体DNA;分子对接
Macleaya cordata;ultrafiltration;liquid chromatography-mass spectrometry;G-quadruplex DNA;molecular docking

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基金项目(Foundation): 广东省自然科学基金项目(2019A1515011155)

作者(Author): 高岩;秦卫卫;葛跃伟;孙悦;严优芍;曾宇;王峰;
GAO Yan;QIN Wei-wei;GE Yue-wei;SUN Yue;YAN You-shao;ZENG Yu;WANG Feng;School of Traditional Chinese Medicine, Guangdong Pharmaceutical University;Key Laboratory of Digital Quality Evaluation of Chinese Materia Medica of State Administration of Traditional Chinese Medicine;Engineering Technology Research Center for Chinese Materia Medica Quality of the Universities of Guangdong Province;

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