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

页码：19 / 28

页数：10

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