Home Journals Articles Updates About
CN
image
收藏切换
Screening potential thymidylate kinase inhibitors from TCMSP database against monkeypox virus
收藏切换
PDF
Yu-wei WANG1, Wang-qi TIAN1, Wei-tong ZHANG1, Yi-fan WANG1, Xiao-jie JIN2, Yu-ping TANG1, Tai-wei DONG1
Chinese Journal of New Drugs | 2023, 32(16) : 1668 - 1676
Less
收藏切换
Chinese Journal of New Drugs | 2023, 32(16): 1668-1676
Screening potential thymidylate kinase inhibitors from TCMSP database against monkeypox virus
Full
Yu-wei WANG1, Wang-qi TIAN1, Wei-tong ZHANG1, Yi-fan WANG1, Xiao-jie JIN2, Yu-ping TANG1, Tai-wei DONG1
Affiliations
  • 1College of Pharmacy, Shaanxi University of Chinese Medicine, Xi'an 712046, China
  • 2College of Pharmacy, Gansu University of Traditional Chinese Medicine, Lanzhou 730000, China
Published: 2023-08-30
Outline
收藏切换
Objective:

To screen potential small-molecule inhibitors of monkeypox virus thymidylate kinase from traditional Chinese medicine databases using virtual screening technology.

Methods:

Based on the published monkeypox virus thymidylate kinase sequence, the three-dimensional structure of monkeypox virus thymidylate kinase was constructed using homology modeling technology, and multiple rounds of screening were performed using docking-based virtual screening technology, including high-throughput virtual screening, standard precision virtual screening, high precision virtual screening and Prime MMGBSA.

Results:

Fifteen compounds with potential inhibitory activity against monkeypox virus thymidylate kinase were obtained by screening. The binding modes of compounds MOL002468, MOL009538, MOL000416 and MOL009237 with thymidylate kinase were analyzed for receptor-ligand interactions including hydrogen bonding, hydrophobic interactions, conjugation and salt bridges.

Conclusion:

A virtual screening strategy for monkeypox virus thymidylate kinase was successfully constructed in order to discover new drugs that can be used to prevent and treat monkeypox virus, promoting further development and utilization of traditional Chinese medicine databases.

monkeypox  /  thymidylate kinase  /  molecular docking  /  binding free energy  /  virtual screening
Yu-wei WANG, Wang-qi TIAN, Wei-tong ZHANG, Yi-fan WANG, Xiao-jie JIN, Yu-ping TANG, Tai-wei DONG. Screening potential thymidylate kinase inhibitors from TCMSP database against monkeypox virus[J]. Chinese Journal of New Drugs, 2023 , 32 (16) : 1668 -1676 .
Appendix
Less
Year 2023 volume 32 Issue 16
PDF
31
13
Cite this Article
BibTeX
Article Info
  • Online Date：2026-03-05
  • Published：2023-08-30
Article Data
Affiliations
History
  • Accepted：2023-05-04
Funding
Affiliations
    1College of Pharmacy, Shaanxi University of Chinese Medicine, Xi'an 712046, China
    2College of Pharmacy, Gansu University of Traditional Chinese Medicine, Lanzhou 730000, China
References
Share
https://castjournals.cast.org.cn/joweb/zgxyzz/EN/
Share to
QR

Scan QR to access full text

Cite this article
BibTeX
Citations
表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
关闭全屏
  • BibTeX
  • EndNote
  • RefWorks
  • TxT
Links
Articles
Latest Articles
Most Read
Collections
Updates
Events
News
Multimedia
About
About Us
Contact
No. 86 Xueyuan South Road, Haidian District, Beijing
100081
010-62199257
qkjq@cast.org.cn

Copyright © 2025 China Association for Science and Technology. All rights reserved. For all open access content, the relevant licensing terms apply.
Sponsored by the Office of the Leading Group for Cybersecurity and Informatization of CAST, and supported by Science and Technology Review Publishing House