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  • 标题:Molecular structure, drug likeness and QSAR modeling of 1,2-diazole derivatives as inhibitors of enoyl-acyl carrier protein reductase
  • 本地全文:下载
  • 作者:Muneerah Mogren Al Mogren ; Enfale Zerroug ; Salah Belaidi
  • 期刊名称:Journal of King Saud University - Science
  • 印刷版ISSN:1018-3647
  • 出版年度:2020
  • 卷号:32
  • 期号:4
  • 页码:2301-2310
  • DOI:10.1016/j.jksus.2020.03.007
  • 语种:English
  • 出版社:Elsevier
  • 摘要:Graphical abstractDisplay OmittedAbstractQuantitative structure-activity relationships and drug-likeness evaluations were investigated for 33 compounds of 1,2-diazole derivatives as anti-mycobacterium tuberculosis. MLR procedures were used to obtain QSAR models. The predictivity of the models was estimated using cross-validation with the leave-one-out method. The results show a high correlation between the experimental and predicted activity values, indicating the good quality of the QSAR model.
  • 关键词:1,2-Diazole;DFT;MPO;Drug-likeness;QSAR
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