Open Access
Evidence-based Complementary and Alternative Medicine, volume 2022, pages 1-11
Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies
Ye Weng
1
,
Chenghao Pan
2
,
Zheyuan Shen
2
,
Sikang Chen
2
,
Lei Xu
3
,
Xiaowu Dong
2
,
Jing Chen
4
1
Publication type: Journal Article
Publication date: 2022-05-13
Quartile SCImago
Q2
Quartile WOS
—
Impact factor: —
ISSN: 1741427X, 17414288
Complementary and alternative medicine
Abstract
WD40 repeat and SOCS box containing 1 (WSB1) consists of seven WD40 repeat structural domains at the N-terminal end and one SOCS box structural domain at the C-terminal end. WSB1 promotes cancer progression by affecting the Von Hippel–Lindau tumor suppressor protein (pVHL) and upregulating hypoxia inducible factor-1α (HIF-1α) target gene expression. However, the crystal structure of WSB1 has not been reported, which is not beneficial to the research on WSB1 inhibitors. Therefore, we focused on specific small molecule inhibitors of WSB1. This study applied virtual screening and molecular dynamics simulations; finally, 20 compounds were obtained. Among them, compound G490-0341 showed the best stable structure and was a promising composite for further development of WSB1 inhibitors.
Top-30
Citations by journals
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1
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Journal of Chemical Information and Modeling
1 publication, 16.67%
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Molecules
1 publication, 16.67%
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Microbial Cell Factories
1 publication, 16.67%
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Biomolecules
1 publication, 16.67%
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Russian Chemical Reviews
1 publication, 16.67%
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1
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Citations by publishers
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1
2
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Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 33.33%
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American Chemical Society (ACS)
1 publication, 16.67%
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Research Square Platform LLC
1 publication, 16.67%
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Springer Nature
1 publication, 16.67%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 16.67%
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1
2
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Weng Y. et al. Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies // Evidence-based Complementary and Alternative Medicine. 2022. Vol. 2022. pp. 1-11.
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Weng Y., Pan C., Shen Z., Chen S., Xu L., Dong X., Chen J. Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies // Evidence-based Complementary and Alternative Medicine. 2022. Vol. 2022. pp. 1-11.
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TY - JOUR
DO - 10.1155/2022/4629392
UR - https://doi.org/10.1155/2022/4629392
TI - Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies
T2 - Evidence-based Complementary and Alternative Medicine
AU - Weng, Ye
AU - Pan, Chenghao
AU - Shen, Zheyuan
AU - Chen, Sikang
AU - Xu, Lei
AU - Dong, Xiaowu
AU - Chen, Jing
PY - 2022
DA - 2022/05/13 00:00:00
PB - Hindawi Limited
SP - 1-11
VL - 2022
SN - 1741-427X
SN - 1741-4288
ER -
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@article{2022_Weng,
author = {Ye Weng and Chenghao Pan and Zheyuan Shen and Sikang Chen and Lei Xu and Xiaowu Dong and Jing Chen},
title = {Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies},
journal = {Evidence-based Complementary and Alternative Medicine},
year = {2022},
volume = {2022},
publisher = {Hindawi Limited},
month = {may},
url = {https://doi.org/10.1155/2022/4629392},
pages = {1--11},
doi = {10.1155/2022/4629392}
}