The 3-(2-alkylaminothiazol-5-oyl)pyridines were synthesized and characterized by different physicochemical techniques such as IR, 1H NMR, MS, electronic parameters etc. Geometrical and electronic properties of 3-(2-alkylaminothiazol-5-oyl)pyridines derivatives was computed theoretically using B3LYP /6-31G (d, p) basis sets. The energy gap between HOMO and LUMO explained the charge transfer within the molecule. The optimized structures of all the derived compound shows that in-plane and out of a plane in the molecule. All the compounds exhibited good docking scores against 4mmh liver cancer. The antioxidant study also evaluated excellent IC₅₀ value. It shows the best inhibitory concentration against breast cancer. Among the 3-(2-alkylaminothiazol-5-oyl)pyridines, compound 6a was highly active on the MDA-MB-231 breast cancer cell line.

中文翻译：

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某些3-（2-烷基氨基噻唑-5-酰基）吡啶的合成，表征，dft计算，对接研究，抗氧化和抗癌活性

合成并通过不同的理化技术，如IR，1 H NMR，MS，电子参数等合成了3-（2-烷基氨基噻唑-5-酰基）吡啶。3-（2-烷基氨基噻唑-5-酰基）的几何和电子性质理论上使用B3LYP / 6-31G（d，p）基集计算吡啶衍生物。HOMO和LUMO之间的能隙解释了分子内的电荷转移。所有衍生化合物的优化结构均显示该分子在平面内和平面外。所有化合物对4mmh肝癌均表现出良好的对接分数。抗氧化剂研究还评估了优异的IC ₅₀值。它显示出对乳腺癌的最佳抑制浓度。在3-（2-烷基氨基噻唑-5-基）吡啶中，化合物6a对MDA-MB-231乳腺癌细胞系具有高活性。