Dynamic features of virus protein 1 and substitutions in the 3-phenyl ring determine the potency and broad-spectrum activity of capsid-binding pyrazolo[3,4-d]pyrimidines against rhinoviruses
Martina Richter
1
,
Maria G. Khrenova
2, 3
,
Elena Kazakova
3
,
Olga Riabova
3
,
Anna Egorova
3
,
Vadim A. Makarov
3
,
Michaela Schmidtke
1
Тип публикации: Journal Article
Дата публикации: 2024-11-01
scimago Q1
wos Q1
БС1
SJR: 1.195
CiteScore: 7.3
Impact factor: 4.0
ISSN: 01663542, 18729096
PubMed ID:
39233314
Краткое описание
Pyrazolo[3,4-d]pyrimidines represent one potent class of well tolerated and highly active rhinovirus (RV) inhibitors that act as capsid binders. The lead compound OBR-5-340 inhibits a broad-spectrum of RVs. Aiming to improve lead activity, we evaluated the impact of structural modifications in the 3-phenyl ring of OBR-5-340 on its potency and spectrum of anti-RV activity vitro. Our results demonstrate the crucial role of substitution at position 4 for strong, broad-spectrum anti-RV activity. The 4-methyl (RCB23137) and 4-chloro (RCB23138) derivatives outperformed OBR-5-340 in terms of potency and anti-RV activity spectrum. Based on these findings, the compounds were selected for computational binding studies. Molecular dynamic simulations with six RVs differing in OBR-5-340, RCB23137, and RCB23138 sensitivity proved the impact of dynamic features of two VP1 loops enveloping these inhibitors on antiviral potency.
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Richter M. et al. Dynamic features of virus protein 1 and substitutions in the 3-phenyl ring determine the potency and broad-spectrum activity of capsid-binding pyrazolo[3,4-d]pyrimidines against rhinoviruses // Antiviral Research. 2024. Vol. 231. p. 105993.
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Richter M., Khrenova M. G., Kazakova E., Riabova O., Egorova A., Makarov V. A., Schmidtke M. Dynamic features of virus protein 1 and substitutions in the 3-phenyl ring determine the potency and broad-spectrum activity of capsid-binding pyrazolo[3,4-d]pyrimidines against rhinoviruses // Antiviral Research. 2024. Vol. 231. p. 105993.
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TY - JOUR
DO - 10.1016/j.antiviral.2024.105993
UR - https://linkinghub.elsevier.com/retrieve/pii/S016635422400202X
TI - Dynamic features of virus protein 1 and substitutions in the 3-phenyl ring determine the potency and broad-spectrum activity of capsid-binding pyrazolo[3,4-d]pyrimidines against rhinoviruses
T2 - Antiviral Research
AU - Richter, Martina
AU - Khrenova, Maria G.
AU - Kazakova, Elena
AU - Riabova, Olga
AU - Egorova, Anna
AU - Makarov, Vadim A.
AU - Schmidtke, Michaela
PY - 2024
DA - 2024/11/01
PB - Elsevier
SP - 105993
VL - 231
PMID - 39233314
SN - 0166-3542
SN - 1872-9096
ER -
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@article{2024_Richter,
author = {Martina Richter and Maria G. Khrenova and Elena Kazakova and Olga Riabova and Anna Egorova and Vadim A. Makarov and Michaela Schmidtke},
title = {Dynamic features of virus protein 1 and substitutions in the 3-phenyl ring determine the potency and broad-spectrum activity of capsid-binding pyrazolo[3,4-d]pyrimidines against rhinoviruses},
journal = {Antiviral Research},
year = {2024},
volume = {231},
publisher = {Elsevier},
month = {nov},
url = {https://linkinghub.elsevier.com/retrieve/pii/S016635422400202X},
pages = {105993},
doi = {10.1016/j.antiviral.2024.105993}
}
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