Search for ligands complementary to the 430-cavity of influenza virus neuraminidase by virtual screening

Авторы: Nilov D.K., Schmidtke M., Makarov V.A., Švedas V.K.
Журнал: Supercomputing Frontiers and Innovations
Том: 9
Номер: 2
Год издания: 2022
Первая страница: 79
Последняя страница: 83
DOI: 10.14529/jsfi220207
Аннотация: An anthrapyrazole derivative STK663786 has been identified as a selective ligand of the so-called 430-cavity of influenza virus neuraminidase at virtual screening of a library of low-molecularweight compounds. It is able to form favorable contacts with hydrophobic residues as well as cation-pi interaction and hydrogen bonds with the polar Arg371 residue. The experimentally determined EC50 values have been found to be 19 and 30 μM for viruses H1N1 and H3N2, respectively. Complementarity of STK663786 to the 430-cavity adjacent to the sialic acid binding subsite in the active center of neuraminidase makes this compound a valuable structural fragment at construction of bifunctional inhibitors of the enzyme.
Добавил в систему: Нилов Дмитрий Константинович

№	Имя	Описание	Имя файла	Размер	Добавлен
1.	Полный текст		nilov_supercomput_front_innovat_2022.pdf	1,2 МБ	23 сентября 2023 [nilovdm]

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