枸杞活性成分对于抗癌靶点的分子对接研究

STUDY ON MOLECULAR DOCKING OF ACTIVE COMPONENTS OF LYCIUM BARBARUM L.TO ANTICANCER TARGETS

运用计算机模拟分子对接技术筛选出枸杞中较好的抗癌活性成分。通过中药药理数据库(TCMSP)检索到枸杞的所有活性成分,使用口服生物利用度(OB)和类药性(DL)对药物成分进行筛选得到分子对接所需配体;通过文献检索得到关于抗癌的5个靶标蛋白作为分子对接受体;采用Autodock软件将枸杞的活性成分和靶标蛋白进行分子对接验证结合活性,筛选得到效果较好的活性成分。结果发现:通过数据库检索得到枸杞主要活性成分45个,与检索得到的5个靶标蛋白结合,其中有4个化合物与5个靶标蛋白结合效果较好,其余对接作用较差,化合物Physcion-8-O-beta-Dgentiobioside与2个靶标蛋白有良好的结合作用。通过计算机模拟分子对接技术可以从枸杞中筛选出抗癌效果较好的活性分子,为后续相关研究提供数据支持。

The better anticancer active components of Lycium barbarum L.were screened by computer simulation molecular docking technique.All the active components of Lycium barbarum L.were searched through the pharmacological database of traditional Chinese medicine(TCMSP),and the ligands needed for molecular docking were screened by oral bioavailability(OB)and drug-like drugs(DL).Five target proteins about anticancer were obtained as molecular docking receptors.The active components of Lycium barbarum L.were docked with the target protein by Autodock software to verify the binding activity,and the active components with better effect were screened.The results showed that 45 main active components of Lycium barbarum L.were found through database search,which combined with 5 target proteins,among which 4 compounds had good binding effect with 5 target proteins,others had poor docking effect,and compound Physcion-8-O-beta-D-gentiobioside had good binding effect with 2 target proteins.The active molecules with good anticancer effect can be screened from Lycium barbarum L.It can provide data support for follow-up research by computer simulation molecular docking technology.