Non-canonical DNA structures: Comparative quantum mechanical study

被引：6
|
作者：
Bachurin, Stanislav S. [1 ]
Kletskii, Mikhail E. [2 ]
Burov, Oleg N. [2 ]
Kuibatov, Sergey V. [2 ]
机构：
[1] FSBEI HE Rostov State Med Univ, Minist Hlth Russian Federat, 29 Nakhichevansky St, Rostov Na Donu 344022, Russia
[2] Southern Fed Univ, Chem Fac, 7 Zorge St, Rostov Na Donu 344090, Russia
来源：
BIOPHYSICAL CHEMISTRY | 2018年 / 235卷
关键词：
Non-canonical DNA structure; G-quadruplex; Triplex; i-Motif; DFT calculations; I-MOTIF DNA; TRIPLE-HELIX FORMATION; G-QUADRUPLEX DNA; NUCLEIC-ACIDS; CROSS-LINKING; BASE-PAIRS; STABILITY; MOLECULES; PROMOTER; CYTOSINE;
D O I：
10.1016/j.bpc.2018.02.003
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
引用
收藏
页码：19 / 28
页数：10
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