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目的运用计算机虚拟筛选技术从传统中药数据库(TCMSP)中寻找表皮生长因子受体激酶(EGFR-TK)的中药小分子抑制剂。方法以EGFR-TK为靶点,运用分子对接技术进行首轮筛选,然后运用ADME/T预测进行第二轮筛选,最后基于靶点与药物相互作用位点进行第三轮筛选。结果以原配体(吉非替尼)为阳性对照,筛选出3个类药性良好的天然小分子化合物,它们与EGFR-TK亲和力及相互作用基团均优于吉非替尼(临床抗肿瘤药物),并且确定了它们的中草药来源。结论成功建立一整套高通量虚拟筛选EGFR-TK抑制剂的策略,该研究结果可促进从传统中药库中提取、设计以及实验合成新的抗肿瘤药物。
Objective To search for small molecule inhibitors of epidermal growth factor receptor kinase (EGFR-TK) from Traditional Chinese Medicine Database (TCMSP) by using computer virtual screening technology. Methods EGFR-TK was used as the target, the first round of screening was carried out by molecular docking and then the second round of screening was performed using ADME / T prediction. Finally, the third round of screening was based on the site of drug-drug interaction. RESULTS: The original ligand (gefitinib) was used as a positive control, and three natural small molecule compounds with good drug properties were screened. Their affinity and interaction groups with EGFR-TK were superior to gefitinib (clinical antitumor drugs ), And identified their source of Chinese herbal medicine. Conclusion A set of strategies for high-throughput virtual screening of EGFR-TK inhibitors was successfully established. The results of this study can facilitate the extraction, design and experimental synthesis of new anti-tumor drugs from traditional Chinese medicine repositories.