Kwiecińska Klaudia, Stachowicz-Kuśnierz Anna, Jagusiak Anna, Roterman Irena, Korchowiec Jacek
Faculty of Chemistry, K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland.
Medical College, Chair of Medical Biochemistry, Jagiellonian University, Kopernika 7, 31-034 Kraków, Poland.
ACS Omega. 2020 Jul 27;5(31):19377-19384. doi: 10.1021/acsomega.0c01095. eCollection 2020 Aug 11.
Quantum-chemical calculations and molecular dynamics simulation were applied to a model self-organization process of Congo red (CR) molecules in aqueous solution and the impact of doxorubicin (DOX) molecules on such a process. It was demonstrated that both pure CR/CR and mixed CR/DOX dimers were stable. Van der Waals interactions between aromatic units were responsible for a stacked dimer formation. An important source of stabilization in the CR/CR dimer was the polarization energy. In the CR/DOX mixed dimer long range, electrostatic interactions were the main driving force leading to complexation. An implicit solvent model showed that the formation of the CR/CR dimer was favored over the CR/DOX one. Molecular dynamics simulations demonstrated rapid complexation. In the pure CR system, short sequences of ribbon-like structures were formed. Such structures might be glued by hydrogen bonds to form bigger complexes. It was shown that the aromatic part of the DOX molecule enters CR ribbons with the sugar part covering the CR ribbons. These findings demonstrated that CR may find applications as a carrier in delivering DOX molecules; however, further more extensive investigations are required.
量子化学计算和分子动力学模拟被应用于刚果红（CR）分子在水溶液中的模型自组装过程以及阿霉素（DOX）分子对该过程的影响。结果表明，纯CR/CR二聚体和混合CR/DOX二聚体都是稳定的。芳香单元之间的范德华相互作用导致了堆叠二聚体的形成。CR/CR二聚体中稳定化的一个重要来源是极化能。在CR/DOX混合二聚体的长程中，静电相互作用是导致络合的主要驱动力。一个隐式溶剂模型表明，CR/CR二聚体的形成比CR/DOX二聚体更有利。分子动力学模拟表明存在快速络合。在纯CR系统中，形成了短序列的带状结构。这些结构可能通过氢键结合形成更大的复合物。结果表明，DOX分子的芳香部分进入CR带，糖部分覆盖CR带。这些发现表明CR可能作为载体用于递送DOX分子；然而，还需要进一步更广泛的研究。
