Adeniyi Adebayo A, Ajibade Peter A
School of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X01, Scottsville, Pietermaritzburg 3201, South Africa.
Bioinorg Chem Appl. 2018 Jun 4;2018:5796287. doi: 10.1155/2018/5796287. eCollection 2018.
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. anticancer activities showed compound 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 , , and are the most promising inhibitors against the selected receptors followed by and 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.
氮螯合配体的抗癌研究对于为抗癌金属配合物设计（尤其是钌（II）配合物）选择配体可能会有极大的帮助。使用针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制性抗癌活性。抗癌活性表明化合物是最有前景的抑制剂，并且计算对接进一步表明其对某些癌症相关受体具有很强的抑制活性。在二十一种建模配体中，基于吡唑的化合物、和是针对所选受体最有前景的抑制剂，其次是分别为吡啶和菲咯啉衍生物的和。在对所选受体显示出较强抑制活性的前五种配体中存在羧基单元，这表明这些化合物中氢键等非共价相互作用的形成以及强吸电子基团对于它们与受体的相互作用非常重要。化合物的热力学性质、极化率和最低未占分子轨道能量与观察到的抑制活性具有相同的模式。
