肝细胞癌
化学
药物发现
对接(动物)
药理学
计算生物学
医学
癌症研究
生物化学
生物
护理部
作者
Dingyue Zhang,Dong Li,Wenyong Yang,Kui Wang
摘要
Agrimol B is a small molecule isolated from traditional Chinese herbal medicine with a potential anti-cancer effect. However, the molecular target of agrimol B remains unclear. In this report, we found that agrimol B inhibits the growth of hepatocellular carcinoma (HCC) cells. A combination of network pharmacology strategy, bioinformatics analysis, molecular docking and target validation experiments was performed to identify and verify the protein targets of agrimol B in HCC. Bioinformatics analysis suggests that the activity of agrimol B against HCC was related to a cellular response to chemical stress and oxidative stress, folate biosynthesis, the complement and coagulation cascade and FoxO signaling pathway. We further identified 10 core targets through network pharmacology analysis. Among them, NAD(P)H: quinone dehydrogenase 1 (NQO1) was screened as the most promising target based on a molecular docking analysis. The interaction between agrimol B and NQO1 was corroborated by a cellular thermal shift assay. In addition, agrimol B inhibited the growth of HCC cells by decreasing NQO1 activity. Taken together, we identified NQO1 as a molecular target of agrimol B, which provides a new insight into the anti-cancer mechanism of agrimol B in HCC.
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