Abstract Inhibition of aromatase enzymes is very important in the prevention of estrogen-related diseases and the regulation of estrogen levels. Aromatase enzyme is involved in the final stage of the biosynthesis of estrogen, in the conversion of androgens to estrogen. The development of new compounds for the inhibition of aromatase enzymes is an important area for medicinal chemists in this respect. In the present study, new benzimidazole derivatives have been designed and synthesized which have reported anticancer activity in the literature. Their anticancer activity was evaluated against human A549 and MCF-7 cell lines by MTT assay. In the series, concerning MCF-7 cell line, the most potent compounds were the 4-benzylpiperidine derivatives 2c, 2g, and 2k with IC50 values of 0.032 ± 0.001, 0.024 ± 0.001, and 0.035 ± 0.001 µM, respectively, compared to the reference drug cisplatin (IC50 = 0.021 ± 0.001 µM). Then, these compounds were subject to further in silico aromatase enzyme inhibition assays to determine the possible binding modes and interactions underlying their activity. Thanks to molecular docking studies, the effectiveness of these compounds against aromatase enzyme could be simulated. Consequently, it has been found that these compounds can be settled very properly to the active site of the aromatase enzyme.

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作为芳香酶抑制剂的新型苯并咪唑衍生物的合成、生物效应研究和计算机研究

摘要 芳香化酶的抑制对于雌激素相关疾病的预防和雌激素水平的调节具有重要意义。芳香酶参与雌激素生物合成的最后阶段，将雄激素转化为雌激素。开发用于抑制芳香酶的新化合物是药物化学家在这方面的一个重要领域。在本研究中，设计并合成了新的苯并咪唑衍生物，其在文献中报道了抗癌活性。通过 MTT 测定评估它们对人 A549 和 MCF-7 细胞系的抗癌活性。在该系列中，关于 MCF-7 细胞系，最有效的化合物是 4-苄基哌啶衍生物 2c、2g 和 2k，其 IC50 值分别为 0.032 ± 0.001、0.024 ± 0.001 和 0.035 ± 0.001 µM，与参考药物顺铂相比 (IC50 = 0.021 ± 0.001 µM)。然后，对这些化合物进行进一步的计算机芳香化酶抑制试验，以确定可能的结合模式和作为其活性基础的相互作用。由于分子对接研究，可以模拟这些化合物对芳香酶的有效性。因此，已经发现这些化合物可以非常合适地沉降到芳香酶的活性位点上。