aSchool of Pharmacy, Baotou Medical College, Baotou, China bKey Laboratory of Structure-based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, China
Аннотация:
The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors.
Образец цитирования:
Ch. Zhang, Ch. Zhang, Ya. Meng, T. Li, Zh. Jin, Sh. Hou, Ch. Hu, “Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations”, Mendeleev Commun., 32:3 (2022), 334–335
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc654
https://www.mathnet.ru/rus/mendc/v32/i3/p334
Эта публикация цитируется в следующих 2 статьяx:
O. I. Koifman, V. E. Maizlish, M. O. Koifman, N. Sh. Lebedeva, E. S. Yurina, Yu. A. Gubarev, E. L. Gur'ev, “Complexation ability of tetrasulfosubstituted cobalt(II) phthalocyanine toward ORF3a protein of SARS-CoV-2 virus”, Russ Chem Bull, 72:1 (2023), 233
A. M. Toikka, A. V. Petrov, “Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics”, Mendeleev Commun., 33:3 (2023), 413–415
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