Docking and 3-D QSAR studies of dual PDE4-PDE7 inhibitors

被引：3
|
作者：
Kang, N. S. [1 ]
Jhon, D. J. [1 ]
Song, J. H. [1 ]
Yoo, S. -E. [1 ]
机构：
[1] Korea Res Inst Chem Technol, Taejon 305600, South Korea
来源：
MOLECULAR SIMULATION | 2007年 / 33卷 / 14期
关键词：
docking; PDE4; PDE7; 3D-QSAR; inhibitor design;
D O I：
10.1080/08927020701630205
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Small dual-specificity molecules inhibiting PDE4 and PDE7 can be used to treat inflammatory diseases. To design and synthesize dual PDE4 and PDE7 inhibitors, we carried out the target-based docking and the 3D QSAR study using CoMFA. Three compounds were synthesized. We predicted their inhibitory activities using our 3D QSAR model and tested their activities against PDE4 and PDE7 in vitro.
引用
收藏
页码：1109 / 1117
页数：9
相关论文
共 50 条
  • [31] Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors
    Zheng, Xuehua
    Zhou, Siyuan
    Zhang, Chen
    Wu, Deyan
    Luo, Hai-Bin
    Wu, Yinuo
    JOURNAL OF MOLECULAR MODELING, 2017, 23 (09)
  • [32] Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors
    Bathini, Raju
    Sivan, Sree Kanth
    Fatima, Sabiha
    Manga, Vijjulatha
    JOURNAL OF CHEMICAL SCIENCES, 2016, 128 (07) : 1163 - 1173
  • [33] Pharmacophore Modelling and Virtual Screening Studies for the Discovery of Natural Product-based PDE 3/4 Dual Inhibitors for COPD
    Hui, Tan Xuan
    Le, Lim Jia
    Gaurav, Anand
    LETTERS IN DRUG DESIGN & DISCOVERY, 2022, 19 (10) : 905 - 924
  • [34] 3D-QSAR and docking studies of piperidine carboxamide derivatives as ALK inhibitors
    Wang, Peng
    Cai, Jin
    Chen, Junqing
    Li, Lushen
    Sun, Chunlong
    Xue, Bai
    Ji, Min
    MEDICINAL CHEMISTRY RESEARCH, 2014, 23 (05) : 2576 - 2583
  • [35] Docking and 3D-QSAR studies of HIV-1 integrase inhibitors
    Sharma, Horrick
    Cheng, Xiaolin
    Patil, Shivaputra
    Buolamwini, John K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [36] 3D-QSAR and docking studies of aldehyde inhibitors of human cathepsin K
    Pan, XL
    Tan, NH
    Zeng, GZ
    Han, HJ
    Huang, HQ
    BIOORGANIC & MEDICINAL CHEMISTRY, 2006, 14 (08) : 2771 - 2778
  • [37] 3D-QSAR and Surflex Docking Studies of a Series of Alkaline Phosphatase Inhibitors
    舒茂
    武涛
    王必武
    李静
    徐春媚
    林治华
    ChineseJournalofStructuralChemistry, 2019, 38 (01) : 7 - 16
  • [38] Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors
    RAJU BATHINI
    SREE KANTH SIVAN
    SABIHA FATIMA
    VIJJULATHA MANGA
    Journal of Chemical Sciences, 2016, 128 : 1163 - 1173
  • [39] 3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors
    Fang, Yajing
    Lu, Yulin
    Zang, Xixi
    Wu, Ting
    Qi, XiaoJuan
    Pan, Siyi
    Xu, Xiaoyun
    SCIENTIFIC REPORTS, 2016, 6
  • [40] 3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors
    Yajing Fang
    Yulin Lu
    Xixi Zang
    Ting Wu
    XiaoJuan Qi
    Siyi Pan
    Xiaoyun Xu
    Scientific Reports, 6
12345