FSBEI HE Rostov State Medical University of Ministry of Health of the Russian Federation, 29 Nakhichevansky st., Rostov-on-Don 344022, Russia.
Chemical Faculty of Southern Federal University, 7 Zorge St., Rostov-on-Don 344090, Russia.
Biophys Chem. 2018 Apr;235:19-28. doi: 10.1016/j.bpc.2018.02.003. Epub 2018 Feb 8.
A study of relative thermodynamic stability of non-canonical DNA structures (triplexes, G-quadruplexes, i-motifs) for the first time was conducted on the basis of quantum chemical DFT/B3LYP/6-31++G (d) calculations. Results of the calculations completely reproduce the experimental data on stability of G-quadruplexes comparatively Watson-Crick B-DNA. It was discovered that combinations of non-canonical DNA structures were energetically more favorable than separated nitrogenous bases. Supramolecular complexes of the non-canonical DNA structures (NSs) can be considered as a biological drug targets in gene regulation (for example in tumor therapy), in contrast to previous works, where NSs were studied independently.
首次基于量子化学 DFT/B3LYP/6-31++G(d)计算对非规范 DNA 结构（三螺旋、G-四链体、i- -motif）的相对热力学稳定性进行了研究。计算结果完全再现了 G-四链体与比较 Watson-Crick B-DNA 稳定性的实验数据。结果发现，非规范 DNA 结构的组合在能量上比分离的含氮碱基更有利。与之前将 NSs 独立研究的工作不同，非规范 DNA 结构（NSs）的超分子复合物可以被认为是基因调控中的生物药物靶点（例如在肿瘤治疗中）。
