A sequence of novel compounds pyrazolopyridine have been prepared by a general synthetic method. Due to high efficiency and selectivity, anticancer agents consisting of combined molecules have gained great interests. The IC50 values have been determined against cell line U937, the results obtained indicate the potential effects against cancer cell line. The cell potency of cell line is best for compounds 4a IC50 = 62.5 μM, 5b IC50 = 62.5 μM,4b IC50 = 31.2 μM, 4e IC50 = 31.2 μM), selectivity and in vivo. Further, the molecular docking studies indicate that substituted pyrazolo[4,3-c]pyridine derivatives show good anticancer activity in the medicinal field. The ease of synthesis and the significant biological activities make these compounds potential new frameworks for progress of cancer therapeutics. Compound 4f shows anticancer effect in cancer cell lines and in vivo that corresponds with antitumor activity in an AML cancer type. For the molecular docking with the ligands, the RMSD value has been calculated, the protein with the least RMSD is found to be 5KTU screening with 20 small molecules.

中文翻译：

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新型吡唑并吡啶衍生物和CREBBP溴结构域抑制剂对接和分子动力学的设计、合成

已通过通用合成方法制备了一系列新化合物吡唑并吡啶。由于高效和选择性，由组合分子组成的抗癌药物引起了人们的极大兴趣。已针对细胞系 U937 测定 IC50 值，所得结果表明对癌细胞系的潜在影响。细胞系的细胞效力对于化合物4a IC50 = 62.5 μM、5b IC50 = 62.5 μM、4b IC50 = 31.2 μM、4e IC50 = 31.2 μM)、选择性和体内效果最佳. 此外，分子对接研究表明取代的吡唑并[4,3-c]吡啶衍生物在医药领域显示出良好的抗癌活性。易于合成和显着的生物活性使这些化合物成为癌症治疗进展的潜在新框架。化合物4f在癌细胞系和体内显示出抗癌作用，这与 AML 癌症类型的抗肿瘤活性相对应。对于与配体的分子对接，计算了RMSD值，发现RMSD最小的蛋白质用20个小分子进行5KTU筛选。