KFU. Card publication. Journal of Molecular Structure

KAZAN
FEDERAL UNIVERSITY

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JOURNAL OF MOLECULAR STRUCTURE

Form of presentation

Articles in international journals and collections

Year of publication

2014

Authors, employees of KFU

Stoykov Ivan Ivanovich, author

Khayrutdinov Bulat Imamutdinovich, author

Other authors

Ermakova Elena Andreevna; Sitnitskiy Aleksandr Eduardovich; Zuev Yuriy Fedorovich

Bibliographic description in the original language

Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking

Annotation

The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data.

Keywords

Calixarene, Complex, DNA, Molecular docking, NMR, Structure

The name of the journal

J MOL STRUCT

URL

http://www.sciencedirect.com/science/article/pii/S0022286014005870

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=84729&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Stoykov Ivan Ivanovich	ru_RU
dc.contributor.author	Khayrutdinov Bulat Imamutdinovich	ru_RU
dc.date.accessioned	2014-01-01T00:00:00Z	ru_RU
dc.date.available	2014-01-01T00:00:00Z	ru_RU
dc.date.issued	2014	ru_RU
dc.identifier.citation	Supramolecular complex formed by DNA oligonucleotide and thiacalix[4]arene. NMR-spectroscopy and molecular docking	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=84729&p_lang=2	ru_RU
dc.description.abstract	J MOL STRUCT	ru_RU
dc.description.abstract	The combination of NMR-spectroscopy and molecular docking was applied to investigate the complexation of thiacalix[4]arene with DNA. We have studied the structure of supramolecular complex formed by palindromic decamer DNA d(GCGTTAACGC)2 and tetrasubstituted at lower rim of p-tert-butyl thiacalix[4]arene in 1,3-alternate conformation. With the help of NMR it is shown that oligonucleotide in solution exists in two states: double-stranded helix (dominant structure in solution) and single-stranded form (minor structure) rolled up in a "hairpin" with equilibrium between them. Both complementary methods, NMR and molecular docking, revealed the formation of molecular complex by thiacalix[4]arene and palindromic decamer DNA. Different possible conformations of the complexes were analyzed by means of molecular docking. We used the experimental constraints in molecular docking to identify the complexes, which were in agreement with the NMR data.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Calixarene	ru_RU
dc.subject	Complex	ru_RU
dc.subject	DNA	ru_RU
dc.subject	Molecular docking	ru_RU
dc.subject	NMR	ru_RU
dc.subject	Structure	ru_RU
dc.title	Journal of Molecular Structure	ru_RU
dc.type	Articles in international journals and collections	ru_RU