КФУ. Карточка публикации. Journal of Molecular Structure

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JOURNAL OF MOLECULAR STRUCTURE

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2014

Авторы, сотрудники КФУ

Стойков Иван Иванович, автор

Хайрутдинов Булат Имамутдинович, автор

Другие авторы

Ермакова Елена Андреевна; Ситнитский Александр Эдуардович; Зуев Юрий Федорович

Библиографическое описание на языке оригинала

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

Аннотация

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.

Ключевые слова

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

Название журнала

J MOL STRUCT

URL

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

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https://repository.kpfu.ru/?p_id=84729

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Стойков Иван Иванович	ru_RU
dc.contributor.author	Хайрутдинов Булат Имамутдинович	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/?p_id=84729	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	Статьи в зарубежных журналах и сборниках	ru_RU