Biometals ( IF 4.1 ) Pub Date : 2021-06-22 , DOI: 10.1007/s10534-021-00325-w Filipa C Santos 1 , Paulo J Costa 2 , M Helena Garcia 1 , Tânia S Morais 1
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Abstract
The interaction between human serum transferrin (hTf) and three promising organometallic Ru (II)- (η5-C5H5) derived complexes, that have already shown strong in vitro cytotoxicity towards human cancer cell lines, has been investigated using fluorescence spectroscopic techniques. The results suggested that the formation of Ru-hTf systems involves a dynamic collision. The binding process occurs spontaneously (ΔG < 0), mainly driven by hydrophobic interactions. Additional docking studies show that all complexes bind preferably to a specific hydrophobic pocket in the C2-subdomain as already observed for other metal-cyclopentadienyl (MCp) complexes and are in agreement with the experimental results. With these studies we hope to contribute to the understanding of the mechanism of action of these promising cytotoxic agents, thus providing clues for a more rational design.
Graphic abstract
中文翻译：
RuCp 复合物与人载脂蛋白转铁蛋白的结合：荧光光谱和分子对接方法
摘要
人血清转铁蛋白（hTf）与三种有前途的有机金属Ru（II）-（η 5 -C 5 H 5）的相互作用) 衍生的复合物已在体外对人类癌细胞系表现出强烈的细胞毒性，已使用荧光光谱技术进行了研究。结果表明，Ru-hTf系统的形成涉及动态碰撞。结合过程自发发生（ΔG < 0），主要由疏水相互作用驱动。其他对接研究表明，所有复合物都优选与 C2 亚结构域中的特定疏水袋结合，正如其他金属-环戊二烯 (MCp) 复合物已经观察到的那样，并且与实验结果一致。通过这些研究，我们希望有助于理解这些有前途的细胞毒剂的作用机制，从而为更合理的设计提供线索。
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