典型文献
Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening
文献摘要：
Decaprenylphosphoryl-β-D-ribose oxidase(DprE1)plays important roles in the biosynthesis of mycobacterium cell wall.DprE1 inhibitors have shown great potentials in the development of new regimens for tuberculosis(TB)treatment.In this study,an integrated molecular modeling strategy,which combined computational bioactivity fingerprints and structure-based virtual screening,was employed to identify potential DprE1 inhibitors.Two lead compounds(B2 and H3)that could inhibit DprE1 and thus kill Mycobacterium smegmatis in vitro were identified.Moreover,compound H3 showed potent inhibitory activity against Mycobacterium tuberculosis in vitro(MICMtb=1.25 μM)and low cytotoxicity against mouse embryo fibroblast NIH-3T3 cells.Our research provided an effective strategy to discover novel anti-TB lead compounds.
文献关键词：
中图分类号：
作者姓名：
Xue-ping Hu;Liu Yang;Xin Chai;Yi-xuan Lei;Shah Alam;Lu Liu;Chao Shen;De-jun Jiang;Zhe Wang;Zhi-yong Liu;Lei Xu;Kang-lin Wan;Tian-yu Zhang;Yue-lan Yin;Dan Li;Dong-sheng Cao;Ting-jun Hou
作者机构：
Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University,College of Pharmaceutical Sciences,Zhejiang University,Hangzhou 310058,China;State Key Lab of CAD&CG,Zhejiang University,Hangzhou 310058,China;State Key Laboratory of Respiratory Disease,Guangzhou Institutes of Biomedicine and Health,Chinese Academy of Sciences,Guangzhou 510530,China;University of Chinese Academy of Sciences,Beijing 100049,China;Xiangya School of Pharmaceutical Sciences,Central South University,Changsha 410013,China;Institute of Bioinformatics and Medical Engineering,School of Electrical and Information Engineering,Jiangsu University of Technology,Changzhou 213001,China;State Key Laboratory of Infectious Disease Prevention and Control,Collaborative Innovation Center for Diagnosis and Treatment of Infectious Diseases,National Institute for Communicable Disease Control and Prevention,Chinese Center for Disease Control and Prevention,Beijing 102206,China;Jiangsu Key Laboratory of Zoonosis,Yangzhou University,Yangzhou 225009,China
文献出处：
引用格式：
[1]Xue-ping Hu;Liu Yang;Xin Chai;Yi-xuan Lei;Shah Alam;Lu Liu;Chao Shen;De-jun Jiang;Zhe Wang;Zhi-yong Liu;Lei Xu;Kang-lin Wan;Tian-yu Zhang;Yue-lan Yin;Dan Li;Dong-sheng Cao;Ting-jun Hou-.Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening)[J].中国药理学报（英文版）,2022(06):1605-1615
A类：
Decaprenylphosphoryl,MICMtb
B类：
Discovery,novel,DprE1,inhibitors,via,computational,bioactivity,fingerprints,structure,virtual,screening,ribose,oxidase,plays,important,roles,biosynthesis,mycobacterium,wall,have,shown,great,potentials,development,new,regimens,tuberculosis,TB,treatment,In,this,study,integrated,molecular,modeling,strategy,which,combined,was,employed,identify,Two,lead,compounds,B2,H3,that,could,thus,kill,Mycobacterium,smegmatis,vitro,were,identified,Moreover,showed,inhibitory,against,low,cytotoxicity,mouse,embryo,fibroblast,NIH,3T3,cells,Our,research,provided,effective,discover,anti
AB值：
0.613505
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机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
