• 中国精品科技期刊
  • 中国高校百佳科技期刊
  • 中国中文核心期刊
  • 中国科学引文数据库核心期刊
Advanced Search
2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives[J]. Journal of China Pharmaceutical University, 2010, 41(3): 208-215.
Citation: 2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives[J]. Journal of China Pharmaceutical University, 2010, 41(3): 208-215.

2D-QSAR and HQSAR study on quantitative structure-activity relationship of 6-O-aryl ketolides derivatives

More Information
  • As the third-generation antibacterial macrolides,ketolides not only have good activity against drug-resistant strains,but also overcome the induction of resistance to drugs,and have become the focus in the investigation of the macrolides.The 2D-QSAR(2-dimensional quantitative structure-activity relationships) and HQSAR(hologram QSAR) were used to develop QSAR models with a training set of 49 6-O-aryl ketolide derivatives.Both 2D-QSAR and HQSAR models yielded good results,including high conventional correlation(r2) coefficients(0.849,0.975) and across-validated(q2) coefficients(0.803,0.926).Both of the models were validated by an external test set of 9 compounds,which gave a satisfactory predictive r2 of 0.782 and 0.878,respectively.This study might provide insights into further structural optimization of macrolides.
  • Related Articles

    [1]CUI Tao, WU Weidang, CI Xiaoyan, LI Wei, GUO Chuanmin, XU Jing, YI Xiulin, LIU Changxiao. Evaluation of tolerance and pharmacodynamics of nano-micelle irinotecan formulation[J]. Journal of China Pharmaceutical University, 2019, 50(2): 175-179. DOI: 10.11665/j.issn.1000-5048.20190207
    [2]HE Hua, ZHANG Xue, WANG Yuhao, LIU Xiaoquan. Advances in pharmacokinetic and pharmacodynamic modeling of monoclonal antibody[J]. Journal of China Pharmaceutical University, 2015, 46(3): 279-288. DOI: 10.11665/j.issn.1000-5048.20150304
    [3]REN Xin-yi, CHEN Yuan-cheng, WANG Yan, XIAO Yuan-yuan, LIU Xiao-quan. Pharmacokinetic-pharmacodynamic(PK-PD) modeling of salvianolic acid A on the plasma homocysteine in rats[J]. Journal of China Pharmaceutical University, 2012, 43(3): 260-265.
    [4]Preparation and pharmacodynamic evaluation of Brucea javanica oil lyophilized liposomes[J]. Journal of China Pharmaceutical University, 2009, 40(1): 37-40.
    [6]Study on the Pharmacodynamics of Kangbingdu Oral Liquid[J]. Journal of China Pharmaceutical University, 2001, (5): 70-73.
    [7]Evaluation of Enantioselective Pharmacokinetics Combined with Pharmacodynamics of Racemic Verapamil Administrated Orally in Patients[J]. Journal of China Pharmaceutical University, 1998, (4): 52-57.
    [8]Pharmacokinetics and Pharmacodynamics of Sophocarpine and Oxysophocarpine[J]. Journal of China Pharmaceutical University, 1992, (3): 161-164.
    [9]PHARMACODYNAMIC ACTION OF LONG-ACTING TRANSDERMAL DISK OF NITROGLYCERIN[J]. Journal of China Pharmaceutical University, 1987, (3): 219-221.
    [10]DISSOLUTION TEST IN VITRO AND PHARMACO-DYNAMIC STUDIES ON SUSTAINED RELEASE TABLET OF FUROSEMIDE[J]. Journal of China Pharmaceutical University, 1985, (3): 33-36.

Catalog

    Article views PDF downloads Cited by()

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return