Design and optimization of quadruplex-specific small molecules is developing into an attractive strategy for anti-cancer therapeutics with some promising candidates in clinical trials. A number of therapeutically favorable features of cyanine molecules can be effectively exploited to develop them as promising quadruplex-targeting agents. Herein, the design, synthesis and evaluation of a series of dimethylindolenine cyanine dyes with varying halogen substitutions are reported. Their interactions with telomeric and c-myc quadruplexes as well as a reference duplex sequence have been evaluated using thermal melting, biosensor-surface plasmon resonance, circular dichroism, isothermal titration calorimetry and mass spectrometry. Thermal melting analysis indicates that these ligands exhibit significant quadruplex stabilization and a very low duplex binding, with the dimethyl incorporation of paramount importance for decreased duplex affinity. Circular dichroism studies showed that the interaction of cyanines with quadruplex structures are primarily through stacking at one or both ends of the terminal tetrads with the two (trimethylammonium)propyl groups interacting in the accessible quadruplex grooves. Surface plasmon resonance and mass spectral studies shows the formation of an initial strong 1:1 complex followed by a significantly weaker secondary binding. Isothermal calorimetry studies show that the interaction of cyanines is predominantly entropy driven. In line with the design principles, this work provides new insights for further developing potent, highly selective cyanines as promising quadruplex-specific agents.

译文

四链特异性小分子的设计和优化正在发展成为一种有吸引力的抗癌治疗策略,在临床试验中有一些有前途的候选药物。可以有效地利用花青分子的许多治疗上有利的特征来开发它们作为有希望的四链靶向剂。本文报道了一系列具有不同卤素取代的二甲基吲哚烯花青染料的设计,合成和评估。已使用热熔,生物传感器-表面等离子体共振,圆二色性,等温滴定量热法和质谱法评估了它们与端粒和c-myc四链体以及参考双链体序列的相互作用。热熔分析表明,这些配体表现出显着的四链稳定性和非常低的双链体结合,其中二甲基掺入对于降低双链体亲和力至关重要。圆二色性研究表明,花青与四重结构的相互作用主要是通过在末端四重的一端或两端堆叠,其中两个 (三甲基铵) 丙基基团在可及的四重沟槽中相互作用。表面等离子体共振和质谱研究表明,形成了初始的强1:1络合物,随后显着较弱的二级结合。等温量热法研究表明,花青的相互作用主要是熵驱动的。符合设计原则,这项工作为进一步开发有效的,高选择性的花青作为有希望的四链特异性试剂提供了新的见解。

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