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Supercomputer Simulations of Dopamine-Derived Ligands Complexed with Cyclooxygenasesстатья
Статья опубликована в журнале из списка RSCI Web of Science
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 июня 2019 г.
- Авторы: Maslova Valentina D., Reshetnikov Roman V., Bezuglov Vladimir V., Lyubimov Igor I., Golovin Andrey V.
- Журнал: Supercomputing Frontiers and Innovations
- Том: 5
- Номер: 4
- Год издания: 2018
- Первая страница: 98
- Последняя страница: 102
- DOI: 10.14529/jsfi180411
- Аннотация: An in silico approach was adopted to identify potential cyclooxygenase inhibitors through molecular docking studies. Four potentially active molecules were generated by fusion of dopamine with ibuprofen or ketorolac derivatives. The binding mode of the considered ligands to cyclooxygenase-1 and cyclooxygenase-2 isoforms was described using Autodock Vina. Preliminary docking to full cyclooxygenase isoforms’ structures was used to determine possible binding sites for the described dopamine-derived ligands. The following more accurate docking iteration to the described binding sites was used to achieve better conformational sampling. Among the studied molecules, IBU-GABA-DA showed preferable binding to cyclooxygenase active site of cyclooxygenase-1, while IBU-DA bound to peroxidase site of cyclooxygenase-1, making these ibuprofen-comprising ligands a base for further research and design of selective cyclooxygenase-1 inhibitors. Keterolac-derived ligands KET-DA and KET-GABA-DA demonstrated binding to both cyclooxygenase isoforms at a side pocket, which does not relate to any known functional site of cyclooxygenases and needs to be further investigated.
- Добавил в систему: Головин Андрей Викторович