Dichloroacetate (DCA) as a small and active anticancer agent through inhibition of pyruvate dehydrogenase kinases (PDKs), prevents proliferation of tumor growth. In this research, a series of novel piperidine and piperazine derivatives of DCA have been designed and subjected to molecular docking studies. Based on the docking results, nine compounds with the lowest binding energy and better interaction with PDKs isoenzymes have been selected and synthesized. The cytotoxic activities of the synthesized compounds have been evaluated against HT-29 and MCF7 human cancer cell lines. These compounds show moderate potencies with much higher anticancer activity than DCA. The most active of the series, f1, showed IC₅₀ value of 7.79 µM against HT-29 cell line.

中文翻译：

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新型二氯乙酸哌啶和哌嗪衍生物作为潜在抗癌剂的设计，合成，分子对接和细胞毒性活性评估

通过抑制丙酮酸脱氢酶激酶（PDKs），二氯乙酸盐（DCA）作为一种小的活性抗癌药，可以防止肿瘤生长。在这项研究中，已设计了一系列新型的DCA哌啶和哌嗪衍生物，并进行了分子对接研究。根据对接结果，已选择并合成了九种具有最低结合能和与PDK同工酶更好相互作用的化合物。已经评估了合成化合物对HT-29和MCF7人癌细胞系的细胞毒活性。这些化合物显示出中等的效力，比DCA具有更高的抗癌活性。该系列中最活跃的f1对HT-29细胞系的IC ₅₀值为7.79 µM。