Selected article for: "core hopping and docking core hopping"
Author: Wang, Xue-Jiao; Zhang, Jun; Wang, Shu-Qing; Xu, Wei-Ren; Cheng, Xian-Chao; Wang, Run-Ling
Title: Identification of novel multitargeted PPARa/?/d pan agonists by core hopping of rosiglitazone
  • Document date: 2014_11_7
    • ID: uotug8ej_5
    Snippet: In our previous research, using GW409544 as the starting point, by means of "core hopping" and "glide docking" techniques, a novel class of PPARα/γ dual agonists was discovered. 14 In this paper, starting from rosiglitazone as the lead compound, using a core hopping approach, the polar head, linker, and hydrophobic tail of rosiglitazone were modified to produce various compounds. These compounds were then screened by docking and absorption, dis.....
    Document: In our previous research, using GW409544 as the starting point, by means of "core hopping" and "glide docking" techniques, a novel class of PPARα/γ dual agonists was discovered. 14 In this paper, starting from rosiglitazone as the lead compound, using a core hopping approach, the polar head, linker, and hydrophobic tail of rosiglitazone were modified to produce various compounds. These compounds were then screened by docking and absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction to discover some excellent PPARα/γ/δ pan agonists. Molecular dynamics simulations of the representative Cpd#1 with PPARα/γ/δ were also done to study the binding details ( Figure 2 ).

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