Non-canonical DNA structures: Comparative quantum mechanical study

Bachurin Stanislav S.; Kletskii Mikhail E.; Burov Oleg N.; Kuibatov Sergey V.

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Non-canonical DNA structures: Comparative quantum mechanical study

机译：非规范DNA结构：比较量子力学研究

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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.

机译：在量子化学DFT / B3LYP / 6-31 + + G（D）计算的基础上，首次首次进行第一次非规范DNA结构（三重合）（三重单双水，I-MOTIF）的相对热力学稳定性的研究。计算结果完全再现了对G-quadrepleases的稳定性的实验数据相对沃辛克里克B-DNA。发现非规范性DNA结构的组合比分离的含氮基础更有利。与先前的作品相比，非典型DNA结构（NSS）的超分子复合物可以被认为是基因调节中的生物药物靶标（例如肿瘤疗法），其独立研究NSS。

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来源
《Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena》 |2018年第2018期|共10页
作者
Bachurin Stanislav S.; Kletskii Mikhail E.; Burov Oleg N.; Kuibatov Sergey V.;
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作者单位

FSBEI HE Rostov State Med Univ Minist Hlth Russian Federat 29 Nakhichevansky St Rostov Na Donu;

Southern Fed Univ Chem Fac 7 Zorge St Rostov Na Donu 344090 Russia;

Southern Fed Univ Chem Fac 7 Zorge St Rostov Na Donu 344090 Russia;

Southern Fed Univ Chem Fac 7 Zorge St Rostov Na Donu 344090 Russia;

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原文格式 PDF
正文语种 eng
中图分类生物化学;
关键词
Non-canonical DNA structure; G-quadruplex; Triplex; i-Motif; DFT calculations;

机译：非规范DNA结构;g-quadruplex;三重;i-motif;dft计算;

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Non-canonical DNA structures: Comparative quantum mechanical study

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