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Molecular Modeling and Molecular Dynamics Simulation of the Human A2B Adenosine Receptor. The Study of the Possible Binding Modes of the A2B Receptor Antagonistsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Ivanov Andrei A., Baskin Igor I., Palyulin Vladimir A., Piccagli Laura, Baraldi Pier G., Zefirov Nikolai S.
- Журнал: Journal of Medicinal Chemistry
- Том: 48
- Номер: 22
- Год издания: 2005
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 6813
- Последняя страница: 6820
- DOI: 10.1021/jm049418o
- Аннотация: A molecular model of the human A2B adenosine receptor containing seven transmembrane α helices connected by three intracellular and three extracellular hydrophilic loops had been constructed. A molecular docking of seven structurally diverse xanthine antagonists of the A2B receptor was performed, and the differences in their binding modes were investigated. The 1 ns molecular dynamics (MD) simulations of several obtained ligand−receptor complexes inserted into the phospholipid bilayer were carried out. The conformational changes of the A2B receptor occurring during MD simulations were explored, and the stable binding modes of the studied antagonists were determined. According to the models presented in this work, the involvement of the His251, Asn282, Ser92, Thr89, and some aromatic residues in ligand recognition was determined. The obtained binding modes of the A2B antagonists demonstrate good agreement with the site-directed mutagenesis data.
- Добавил в систему: Баскин Игорь Иосифович