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SAHA-based novel HDAC inhibitor design by core hopping method.
TLDR
This work provided an approach to design novel high-efficiency HDAC inhibitors with better ADMET properties and molecular dynamics simulation of the representative compound 101 was performed to study the stability of HDAC8-inhibitor system. Expand
Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone
TLDR
Molecular dynamics simulation of the representative Cpd#1 showed more favorable binding conformation for PPARs receptor than the original ligand, which could act as a PPARα/γ/δ pan agonist for novel antidiabetic drug research. Expand
Design, sythesis and evaluation of a series of 3- or 4-alkoxy substituted phenoxy derivatives as PPARs agonists
TLDR
This work received 15 carboxylic acids based on the combination principle to integrate the polar head of bezafibrate with the hydrophobic tail of pioglitazone and demonstrated that the compounds may be used for further optimization for enhanced PPARs activities and wide safety range. Expand
Design potential selective inhibitors for treating cancer by targeting the Src homology 2 (SH2) domain-containing phosphatase 2 (Shp2) with core hopping approach.
TLDR
By means of the powerful "core hopping" technique, a novel class of inhibitors was discovered that not only possessed the same function as II-B08 did in inhibiting Shp2, but also had stronger binding to the receptor. Expand