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Protective effects of salidroside on endothelial cell apoptosis induced by cobalt chloride.
Findings suggest that salidroside protects endothelial cells from cobalt chloride-induced apoptosis as an antioxidant and by regulating Bcl-2 family may represent a novel therapeutic agent for the treatment and prevention of hypoxia and oxidative stress-related diseases. Expand
SAHA-based novel HDAC inhibitor design by core hopping method.
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
Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method
It has been shown through the subsequent molecular docking studies and molecular dynamic simulations that Neo6 not only assumes more favorable conformation at the binding pocket of HA but also has stronger binding interaction with its receptor. Expand
Find novel dual-agonist drugs for treating type 2 diabetes by means of cheminformatics
Ten novel compounds found by targeting peroxisome proliferator-activated receptors (PPARs) using virtual screening and core hopping approaches are reported, finding that these novel dual agonists not only possessed the same function as ragaglitazar did in activating PPARα and PPARγ, but they also had more favorable conformation for binding to the two receptors. Expand
Identification of cryptotanshinone as an inhibitor of oncogenic protein tyrosine phosphatase SHP2 (PTPN11).
  • W. Liu, Bing Yu, +4 authors C. Qu
  • Chemistry, Medicine
  • Journal of medicinal chemistry
  • 4 September 2013
Since cryptotanshinone is used to treat cardiovascular diseases in Asian countries, this drug has a potential to be used directly or to be further developed to treat PTPN11-associated malignancies. Expand
Identification of novel multitargeted PPARα/γ/δ pan agonists by core hopping of rosiglitazone
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
Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ
Combining the bioisosterism with the valuable information from above studies, researchers designed six molecules with better predicted activities towards AT1 and PPARγ partial activation, which could be useful for designing potential dual AT1 antagonists and partialPPARγ agonists. Expand
Design, sythesis and evaluation of a series of 3- or 4-alkoxy substituted phenoxy derivatives as PPARs agonists
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 Novel Dual Agonists for Treating Type-2 Diabetes by Targeting Peroxisome Proliferator-Activated Receptors with Core Hopping Approach
By means of the powerful “core hopping” and “glide docking” techniques, a novel class of PPAR dual agonists was discovered based on the compound GW409544, a well-known dual agonist for both PPAR-alpha andPPAR-gamma modified from the farglitazar structure, which had more favorable conformation for binding to the two receptors. Expand
Agaritine and its derivatives are potential inhibitors against HIV proteases.
It was observed by docking experiments for more than 9,000 compounds extracted from various Chinese medicines that the compound agaritine distinguished itself from all the others in binding to the HIV protease with the most favorable free energy. Expand