【摘要】 目的：利用分子对接研究天然产物及三氮唑类化合物与溴结构域BDR4之间的相互作用，研究癌症新的治疗方法。方法：利用ChemBioOffice和SYBYL软件，对配体分子和靶蛋白BDR4进行处理，然后进行分子对接。结果：4个天然产物得分高于6.3，其中花青素最高为7.451 4。20个化合物的打分函数高于对照分子，其中化合物8的分数结果最高为8.704 0。结论：使用分子对接研究分子水平上化合物与蛋白的结合相互作用，显示26个化合物对BDR4有良好的抑制作用。为研究BET蛋白抗癌和抗炎活性提供了新思路。更多还原

【Abstract】 Objective:To explore the interaction of some natural products and triazole derivatives,with BET Bromodomain BRD4,and discover the possible new treatments for cancer.Methods:The ligand molecules and target protein BDR4were processed by the ChemBioOffice and SYBYL.Then do molecular docking.Results:Four natural products scored higher than 6.3,and anthocyanin get the highest score of 7.4514.20compound scores are greater than control molecule,and compound of 8get the top score of 8.7040.Conclusion:Molecular docking studies were used to study their binding interaction at the molecular level.This study provides a new way to study the anti-cancer and anti-inflammatory activities of BET protein.更多还原