Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors
Dmitriy N. Shcherbakov
1, 2
,
Dmitriy Shcherbakov
1, 2
,
Dmitry S. Baev
3
,
Dmitriy Baev
3
,
Mikhail A Kalinin
4, 5
,
Mikhail Kalinin
4, 5
,
Alexander Dalinger
5
,
Varvara Chirkova
2
,
Svetlana Belenkaya
1, 6
,
Aleksei Khvostov
5
,
D P Krutko
5
,
Dmitry Krutko
5
,
Ekaterina Volosnikova
1
,
Elena Sharlaeva
2
,
Daniil Shanshin
1
,
Tatyana Tolstikova
3
,
Olga I. Yarovaya
3
,
Irina V Kolosova
1
,
Rinat Maksyutov
1
,
Nariman Salakhutdinov
3
,
Тип публикации: Journal Article
Дата публикации: 2021-09-29
scimago Q1
wos Q2
БС1
SJR: 0.805
CiteScore: 5.8
Impact factor: 4.0
ISSN: 19485875
PubMed ID:
35043075
Organic Chemistry
Drug Discovery
Biochemistry
Краткое описание
For the first time, derivatives of 3,7-diazabicyclo[3.3.1]nonane (bispidine) were proposed as potential inhibitors of the SARS-CoV-2 main viral protease (3-chymotrypsin-like, 3CLpro). Based on the created pharmacophore model of the active site of the protease, a group of compounds were modeled and tested for activity against 3CLpro. The 3CLpro activity was measured using the fluorogenic substrate Dabcyl-VNSTLQSGLRK(FAM)MA; the efficiency of the proposed approach was confirmed by comparison with literature data for ebselen and disulfiram. The results of the experiments performed with bispidine compounds showed that 14 compounds exhibited activity in the concentration range 1–10 μM, and 3 samples exhibited submicromolar activity. The structure–activity relationship studies showed that the molecules containing a carbonyl group in the ninth position of the bicycle exhibited the maximum activity. Based on the experimental and theoretical results obtained, further directions for the development of this topic were proposed.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Топ-30
Журналы
|
1
2
3
4
5
6
7
|
|
|
Russian Chemical Bulletin
7 публикаций, 14.29%
|
|
|
Molecules
5 публикаций, 10.2%
|
|
|
Mendeleev Communications
2 публикации, 4.08%
|
|
|
Russian Journal of Organic Chemistry
2 публикации, 4.08%
|
|
|
Journal of Medicinal Chemistry
2 публикации, 4.08%
|
|
|
Russian Journal of General Chemistry
2 публикации, 4.08%
|
|
|
European Journal of Medicinal Chemistry
2 публикации, 4.08%
|
|
|
Russian Journal of Bioorganic Chemistry
2 публикации, 4.08%
|
|
|
Журнал органической химии
2 публикации, 4.08%
|
|
|
Tetrahedron
1 публикация, 2.04%
|
|
|
Journal of Physics Condensed Matter
1 публикация, 2.04%
|
|
|
ChemMedChem
1 публикация, 2.04%
|
|
|
Phytotherapy Research
1 публикация, 2.04%
|
|
|
MedComm
1 публикация, 2.04%
|
|
|
Chemical Science
1 публикация, 2.04%
|
|
|
Journal of Organic Chemistry
1 публикация, 2.04%
|
|
|
Heterocycles
1 публикация, 2.04%
|
|
|
Frontiers in Bioengineering and Biotechnology
1 публикация, 2.04%
|
|
|
Khimiya Rastitel'nogo Syr'ya
1 публикация, 2.04%
|
|
|
Biomolecules
1 публикация, 2.04%
|
|
|
Journal of Fluorine Chemistry
1 публикация, 2.04%
|
|
|
Chemistry and Biodiversity
1 публикация, 2.04%
|
|
|
Medicinal Chemistry Research
1 публикация, 2.04%
|
|
|
Viruses
1 публикация, 2.04%
|
|
|
SAR and QSAR in Environmental Research
1 публикация, 2.04%
|
|
|
Natural Product Communications
1 публикация, 2.04%
|
|
|
Drug Design, Development and Therapy
1 публикация, 2.04%
|
|
|
Chemistry
1 публикация, 2.04%
|
|
|
Biochemical and Biophysical Research Communications
1 публикация, 2.04%
|
|
|
Organic Process Research and Development
1 публикация, 2.04%
|
|
|
1
2
3
4
5
6
7
|
Издатели
|
1
2
3
4
5
6
7
8
|
|
|
MDPI
8 публикаций, 16.33%
|
|
|
Springer Nature
8 публикаций, 16.33%
|
|
|
Pleiades Publishing
6 публикаций, 12.24%
|
|
|
Elsevier
5 публикаций, 10.2%
|
|
|
Wiley
4 публикации, 8.16%
|
|
|
American Chemical Society (ACS)
4 публикации, 8.16%
|
|
|
Taylor & Francis
3 публикации, 6.12%
|
|
|
OOO Zhurnal "Mendeleevskie Soobshcheniya"
2 публикации, 4.08%
|
|
|
Royal Society of Chemistry (RSC)
2 публикации, 4.08%
|
|
|
Akademizdatcenter Nauka
2 публикации, 4.08%
|
|
|
IOP Publishing
1 публикация, 2.04%
|
|
|
The Japan Institute of Heterocyclic Chemistry
1 публикация, 2.04%
|
|
|
Frontiers Media S.A.
1 публикация, 2.04%
|
|
|
Altai State University
1 публикация, 2.04%
|
|
|
SAGE
1 публикация, 2.04%
|
|
|
1
2
3
4
5
6
7
8
|
- Мы не учитываем публикации, у которых нет DOI.
- Статистика публикаций обновляется еженедельно.
Вы ученый?
Создайте профиль, чтобы получать персональные рекомендации коллег, конференций и новых статей.
Метрики
49
Всего цитирований:
49
Цитирований c 2025:
4
(8.16%)
Цитировать
ГОСТ |
RIS |
BibTex |
MLA
Цитировать
ГОСТ
Скопировать
Shcherbakov D. N. et al. Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors // ACS Medicinal Chemistry Letters. 2021. Vol. 13. No. 1. pp. 140-147.
ГОСТ со всеми авторами (до 50)
Скопировать
Shcherbakov D. N., Shcherbakov D., S. Baev D., Baev D., Kalinin M. A., Kalinin M., Dalinger A., Chirkova V., Belenkaya S., Khvostov A., Krutko D. P., Krutko D., Medvedko A. V., Volosnikova E., Sharlaeva E., Shanshin D., Tolstikova T., Yarovaya O. I., Kolosova I. V., Maksyutov R., Salakhutdinov N. F., Salakhutdinov N., Vatsadze S. Z. Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors // ACS Medicinal Chemistry Letters. 2021. Vol. 13. No. 1. pp. 140-147.
Цитировать
RIS
Скопировать
TY - JOUR
DO - 10.1021/acsmedchemlett.1c00299
UR - https://pubs.acs.org/doi/10.1021/acsmedchemlett.1c00299
TI - Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors
T2 - ACS Medicinal Chemistry Letters
AU - Shcherbakov, Dmitriy N.
AU - Shcherbakov, Dmitriy
AU - S. Baev, Dmitry
AU - Baev, Dmitriy
AU - Kalinin, Mikhail A
AU - Kalinin, Mikhail
AU - Dalinger, Alexander
AU - Chirkova, Varvara
AU - Belenkaya, Svetlana
AU - Khvostov, Aleksei
AU - Krutko, D P
AU - Krutko, Dmitry
AU - Medvedko, Alexey V
AU - Volosnikova, Ekaterina
AU - Sharlaeva, Elena
AU - Shanshin, Daniil
AU - Tolstikova, Tatyana
AU - Yarovaya, Olga I.
AU - Kolosova, Irina V
AU - Maksyutov, Rinat
AU - Salakhutdinov, Nariman F.
AU - Salakhutdinov, Nariman
AU - Vatsadze, Sergey Z.
PY - 2021
DA - 2021/09/29
PB - American Chemical Society (ACS)
SP - 140-147
IS - 1
VL - 13
PMID - 35043075
SN - 1948-5875
ER -
Цитировать
BibTex (до 50 авторов)
Скопировать
@article{2021_Shcherbakov,
author = {Dmitriy N. Shcherbakov and Dmitriy Shcherbakov and Dmitry S. Baev and Dmitriy Baev and Mikhail A Kalinin and Mikhail Kalinin and Alexander Dalinger and Varvara Chirkova and Svetlana Belenkaya and Aleksei Khvostov and D P Krutko and Dmitry Krutko and Alexey V Medvedko and Ekaterina Volosnikova and Elena Sharlaeva and Daniil Shanshin and Tatyana Tolstikova and Olga I. Yarovaya and Irina V Kolosova and Rinat Maksyutov and Nariman F. Salakhutdinov and Nariman Salakhutdinov and Sergey Z. Vatsadze},
title = {Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors},
journal = {ACS Medicinal Chemistry Letters},
year = {2021},
volume = {13},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://pubs.acs.org/doi/10.1021/acsmedchemlett.1c00299},
number = {1},
pages = {140--147},
doi = {10.1021/acsmedchemlett.1c00299}
}
Цитировать
MLA
Скопировать
Shcherbakov, Dmitriy N., et al. “Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors.” ACS Medicinal Chemistry Letters, vol. 13, no. 1, Sep. 2021, pp. 140-147. https://pubs.acs.org/doi/10.1021/acsmedchemlett.1c00299.