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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)中寻找雌激素受体α(Estrogen receptorα,ER-α)的中药小分子拮抗剂。方法:以ER-α为靶点,运用分子对接技术进行首轮筛选,然后基于靶点与药物相互作用位点进行第二轮筛选,最后运用ADME/T预测进行第三轮筛选。结果:以原配体(他莫昔芬)为阳性对照,筛选出2个类药性良好的天然小分子化合物,它们与ER-α亲和力及相互作用基团均优于他莫昔芬(临床治疗乳腺癌的药物),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ER-α拮抗剂的策略,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治疗女性复发转移乳腺癌及用作乳腺癌手术后转移辅助治疗的药物。
OBJECTIVE: To search traditional Chinese medicine small molecule antagonist of estrogen receptor α (ER-α) from traditional Chinese medicine database (TCMSP) by using computer virtual screening technology. METHODS: The first round of screening was performed using the molecular docking technique using ER-α as the target and the second round of screening based on the site of drug-drug interaction. Finally, the third round of screening was performed using ADME / T prediction. Results: Two natural small molecule compounds with good pharmacokinetic properties were screened out by using the original ligand (tamoxifen) as a positive control, and their affinity and interaction groups with ER-α were better than tamoxifen Breast cancer drugs), and to determine their source of Chinese herbal medicine. Conclusion: A set of high-throughput virtual screening of ER-α antagonists has been successfully established. The results of this study can facilitate the extraction, design and experimental synthesis of new therapies for the treatment of recurrent and metastatic breast cancer in women and for breast cancer surgery Transfer of adjuvant therapies.