The anticancer study of nitrogen-chelating ligands can be of tremendous help in choosing ligands for the anticancer metal complexes design especially with ruthenium(II). The inhibitory anticancer activities of some nitrogen-chelating ligands containing bis-pyrazole, bipyridine, and phenanthroline were studied using experimental screening against cancer cell and theoretical docking methods. In vitro anticancer activities showed compound 11 as the most promising inhibitor, and the computational docking further indicates its strong inhibitory activities towards some cancer-related receptors. Among the twenty-one modelled ligands, pyrazole-based compounds 7, 11, and 15 are the most promising inhibitors against the selected receptors followed by 18 and 21 which are derivatives of pyridine and phenanthroline, respectively. The presence of the carboxylic unit in the top five ligands that displayed stronger inhibitory activities against the selected receptors is an indication that the formation of noncovalent interactions such as hydrogen bonding and a strong electron-withdrawing group in these compounds are very important for their receptor interactions. The thermodynamic properties, the polarizabilities, and the LUMO energy of the compounds are in the same patterns as the observed inhibitory activities.

中文翻译：

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使用对接方法对某些含双吡唑，联吡啶和菲咯啉部分氮供体配体的抗癌活性。

氮螯合配体的抗癌研究对于选择抗癌金属配合物（特别是钌（II））的配体可能有极大的帮助。通过对癌细胞的实验筛选和理论对接方法研究了一些含双吡唑，联吡啶和菲咯啉的氮螯合配体的抑癌活性。体外抗癌活性显示化合物11是最有前途的抑制剂，计算对接进一步表明其对某些癌症相关受体的强抑制活性。间的21建模的配体，基于吡唑化合物7，11，和15是对所选受体最有希望的抑制剂，其次是吡啶和菲咯啉衍生物的18和21。在对所选受体表现出较强抑制活性的前五个配体中，羧基单元的存在表明这些化合物中非共价相互作用（例如氢键）和强吸电子基团的形成对于它们的受体相互作用非常重要。 。化合物的热力学性质，极化率和LUMO能量与观察到的抑制活性具有相同的模式。