Article(id=1236369015262736745, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236369012058288373, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=null, receivedDateStr=null, revisedDate=null, revisedDateStr=null, acceptedDate=1683129600000, acceptedDateStr=2023-05-04, onlineDate=1772702943863, onlineDateStr=2026-03-05, pubDate=1693324800000, pubDateStr=2023-08-30, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1772702943863, onlineIssueDateStr=2026-03-05, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1772702943863, creator=13701087609, updateTime=1772702943863, updator=13701087609, issue=Issue{id=1236369012058288373, tenantId=1146029695717560320, journalId=1235980733773295621, year='2023', volume='32', issue='16', pageStart='1593', pageEnd='1696', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1772702943100, creator=13701087609, updateTime=1772703272680, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1236370394492490265, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236369012058288373, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1236370394496684570, tenantId=1146029695717560320, journalId=1235980733773295621, issueId=1236369012058288373, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=1668, endPage=1676, ext={EN=ArticleExt(id=1236369015543755141, articleId=1236369015262736745, tenantId=1146029695717560320, journalId=1235980733773295621, language=EN, title=Screening potential thymidylate kinase inhibitors from TCMSP database against monkeypox virus, columnId=null, journalTitle=Chinese Journal of New Drugs, columnName=null, runingTitle=null, highlight=null, articleAbstract=
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.

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目的:

运用虚拟筛选技术从中药数据库中筛选猴痘病毒胸苷酸激酶潜在的中药小分子抑制剂。

方法:

基于已公布的猴痘病毒胸苷酸激酶序列,利用同源模建技术构建猴痘病毒胸苷酸激酶三维结构,运用基于对接的虚拟筛选技术进行多轮筛选,包括高通量虚拟筛选、标准精度虚拟筛选、高精度虚拟筛选、Prime MMGBSA结合自由能筛选等。

结果:

筛选出了15个对猴痘病毒胸苷酸激酶具有潜在抑制活性的化合物,并分析了化合物MOL002468,MOL009538,MOL000416,MOL009237与胸苷酸激酶的结合模式,包括氢键、疏水相互作用、共轭和盐桥等受体-配体相互作用。

结论:

成功构建猴痘病毒胸苷酸激酶的虚拟筛选策略,发掘可用于预防、治疗猴痘病毒的药物,促进传统中药数据库的进一步开发和利用。

, correspAuthors=null, authorNote=null, correspAuthorsNote=
唐于平,男,博士生导师,教授,研究方向:中药配伍效应与物质基础研究。E-mail:
董泰玮,男,博士,副教授,研究方向:中药药效物质基础研究。E-mail:
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王育伟,男,讲师,研究方向:计算机辅助药物设计与中药现代化研究。E-mail:

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王育伟,男,讲师,研究方向:计算机辅助药物设计与中药现代化研究。E-mail:

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王育伟,男,讲师,研究方向:计算机辅助药物设计与中药现代化研究。E-mail:

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从TCMSP中药数据库中筛选猴痘病毒胸苷酸激酶抑制剂
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王育伟 1 , 田王琪 1 , 张蔚桐 1 , 汪一凡 1 , 靳晓杰 2 , 唐于平 1 , 董泰玮 1
中国新药杂志 | 实验研究 2023,32(16): 1668-1676
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中国新药杂志 | 实验研究 2023, 32(16): 1668-1676
从TCMSP中药数据库中筛选猴痘病毒胸苷酸激酶抑制剂
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王育伟1 , 田王琪1, 张蔚桐1, 汪一凡1, 靳晓杰2, 唐于平1 , 董泰玮1
作者信息
  • 1陕西中医药大学药学院,西安 712046
  • 2甘肃中医药大学药学院,兰州 730000
  • 王育伟,男,讲师,研究方向:计算机辅助药物设计与中药现代化研究。E-mail:

通讯作者:

唐于平,男,博士生导师,教授,研究方向:中药配伍效应与物质基础研究。E-mail:
董泰玮,男,博士,副教授,研究方向:中药药效物质基础研究。E-mail:
Screening potential thymidylate kinase inhibitors from TCMSP database against monkeypox virus
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
出版时间: 2023-08-30
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目的:

运用虚拟筛选技术从中药数据库中筛选猴痘病毒胸苷酸激酶潜在的中药小分子抑制剂。

方法:

基于已公布的猴痘病毒胸苷酸激酶序列,利用同源模建技术构建猴痘病毒胸苷酸激酶三维结构,运用基于对接的虚拟筛选技术进行多轮筛选,包括高通量虚拟筛选、标准精度虚拟筛选、高精度虚拟筛选、Prime MMGBSA结合自由能筛选等。

结果:

筛选出了15个对猴痘病毒胸苷酸激酶具有潜在抑制活性的化合物,并分析了化合物MOL002468,MOL009538,MOL000416,MOL009237与胸苷酸激酶的结合模式,包括氢键、疏水相互作用、共轭和盐桥等受体-配体相互作用。

结论:

成功构建猴痘病毒胸苷酸激酶的虚拟筛选策略,发掘可用于预防、治疗猴痘病毒的药物,促进传统中药数据库的进一步开发和利用。

猴痘  /  胸苷酸激酶  /  分子对接  /  结合自由能  /  虚拟筛选
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
王育伟, 田王琪, 张蔚桐, 汪一凡, 靳晓杰, 唐于平, 董泰玮. 从TCMSP中药数据库中筛选猴痘病毒胸苷酸激酶抑制剂. 中国新药杂志, 2023 , 32 (16) : 1668 -1676 .
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 .
  • 国家自然科学基金项目(82003653)
  • 陕西省自然科学基金项目(2021JQ-734)
2023年第32卷第16期
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文章信息
  • 首发时间:2026-03-05
  • 出版时间:2023-08-30
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出版历史
  • 录用日期:2023-05-04
基金
国家自然科学基金项目(82003653)
陕西省自然科学基金项目(2021JQ-734)
作者信息
    1陕西中医药大学药学院,西安 712046
    2甘肃中医药大学药学院,兰州 730000

通讯作者:

唐于平,男,博士生导师,教授,研究方向:中药配伍效应与物质基础研究。E-mail:
董泰玮,男,博士,副教授,研究方向:中药药效物质基础研究。E-mail:
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2种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

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
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