Background: Indole and pyrazoles are one of the prime structural units in the field of medicinal chemistry and have been reported to exhibit a variety of biological activities specifically anti-cancer. In view of their medicinal significance, we synthesized a conjugate of the two moieties to get access to newer and potential anti-cancer agents.

Methods: Indolyl pyrazoles [3-(1,3-diphenyl-1H-pyrazol-4-yl)-2-(1-methyl-1H-indole-3-carbon yl)acrylonitriles] (4a-l) were synthesized by adopting simple and greener protocol and all the synthesized derivatives were docked against Bcl-2 protein and the selected chemical moieties were screened for their cytotoxicity by using the MTT assay.

Results: All the synthesized compounds were docked against BCL-2 protein in order to understand their binding pattern. Among the 12 compounds docked, 4d, 4f, 4h, 4j, and 4l compounds exhibited better protein binding interactions and the same were screened for their anti-cancer activity against A549 (lung) cancer cell lines at a concentration of 100 μM using Doxorubicin as standard. Substitutions such as N-benzyl, N-ethyl groups and halogen groups such as Br, Cl on indole ring showed moderate activity against A-549 cell lines.

Conclusion: Among the 5 indolyl pyrazole derivatives screened, compounds 4h and 4j showed significantly better activity with an IC50 of 33.12 and 34.24 μM, respectively. Further, structural tweaking of the synthesized new chemical entities may lead to potential hit/lead-like molecules.

背景：吲哚和吡唑是药物化学领域的主要结构单元之一，据报道具有多种生物活性，尤其是抗癌作用。考虑到它们的药用价值，我们合成了两个部分的结合物，以获取更新的和潜在的抗癌药。

方法：采用以下方法合成吲哚基吡唑[3-（1,3-二苯基-1H-吡唑-4-基）-2-（1-甲基-1H-吲哚-3-碳基）丙烯腈]（4a-1）简单，绿色的方案，所有合成的衍生物都与Bcl-2蛋白对接，并使用MTT分析法筛选所选化学部分的细胞毒性。

结果：所有合成的化合物都与BCL-2蛋白对接，以了解其结合方式。在对接的12种化合物中，4d，4f，4h，4j和4l化合物表现出更好的蛋白结合相互作用，并使用阿霉素作为100μM的浓度筛选其针对A549（肺）癌细胞系的抗癌活性。标准。吲哚环上的取代基（例如N-苄基，N-乙基）和卤素基团（例如Br，Cl）显示出对A-549细胞系的中等活性。

结论：在筛选的5种吲哚基吡唑衍生物中，化合物4h和4j表现出明显更好的活性，IC50分别为33.12和34.24μM。此外，合成的新化学实体的结构调整可能导致潜在的命中/类似铅的分子。