Acta Chim Slov. 2020 Sep;67(3):957-969.
The neutral rhenium(I) complexes (I-VI) of type [ReCl(CO)3Ln-] where L1 = 7-phenyl-5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine, L2 = 7-(4-bromophenyl)-5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimi- dine, L3 = 7-(4-chlorophenyl)-5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine, L4 = 7-(2-chlorophenyl) -5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine, L5 = 7-(4-methoxyphenyl)-5-(pyridin-2-yl)pyrazolo [1,5-a]pyrimidine, L6 = 5-(pyridin-2-yl)-7-(p-tolyl)pyrazolo[1,5-a]pyrimidine were synthesized and characterized by 13C-APT, 1H-NMR, IR, electronic spectra, magnetic moment and conductance measurement. The anti-proliferative activity on HCT116 cells by MTT assay suggests potent cytotoxic nature of complexes, even some complexes have better activity than standard drug cisplatin, oxaliplatin, and carboplatin. The complexes found to have better antimicrobial activity compare to pyrazolo pyrimidine ligands. The theoretical study of compounds-DNA interactions was examined by molecular docking as a supportive tool to the experimental data, which suggests the groove mode of binding. The values of docking energy for compounds-DNA interaction were found in the range of -230.31 to -288.34 kJ/mol. The intrinsic binding constant values of complexes (1.1-3.5×105 M-1) were found higher than the ligands (0.32-1.8×105 M-1).
中性铼 (I) 配合物 (I-VI) 为 [ReCl(CO)3Ln-] 类型，其中 L1 = 7-苯基-5-(吡啶-2-基)吡唑并[1,5-a]嘧啶，L2 = 7-(4-溴苯基)-5-(吡啶-2-基)吡唑并[1,5-a]嘧啶，L3 = 7-(4-氯苯基)-5-(吡啶-2-基)吡唑并[1,5-a]嘧啶，L4 = 7-(2-氯苯基)-5-(吡啶-2-基)吡唑并[1,5-a]嘧啶，L5 = 7-(4-甲氧基苯基)-5-(吡啶-2-基)吡唑并[1,5-a]嘧啶，L6 = 5-(吡啶-2-基)-7-(对甲苯基)吡唑并[1,5-a]嘧啶。这些配合物通过 13C-APT、1H-NMR、IR、电子光谱、磁矩和电导率测量进行了合成和表征。MTT 法测定对 HCT116 细胞的抗增殖活性表明，配合物具有很强的细胞毒性，甚至一些配合物比标准药物顺铂、奥沙利铂和卡铂具有更好的活性。与吡唑并嘧啶配体相比，这些配合物具有更好的抗菌活性。通过分子对接研究化合物-DNA 相互作用的理论，作为实验数据的支持工具，表明了结合的沟模式。化合物-DNA 相互作用的对接能值在-230.31 到-288.34 kJ/mol 范围内。配合物的固有结合常数值（1.1-3.5×105 M-1）高于配体（0.32-1.8×105 M-1）。
