Non-canonical DNA structures: Comparative quantum mechanical study
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Stanislav S Bachurin1, Mikhail E Kletskii2, Oleg N Burov2
1FSBEI HE Rostov State Medical University of Ministry of Health of the Russian Federation, 29 Nakhichevansky st., Rostov-on-Don 344022, Russia.
Abstract:
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.
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