Method to distinguish peroxisome proliferator-activated receptor gamma full agonist, partial agonist and antagonist with different activities and identification thereof
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United States of America Patent
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Jun 4, 2024
Grant Date -
Nov 26, 2020
app pub date -
Mar 12, 2020
filing date -
May 21, 2019
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Abstract
The present invention discloses a method of constructing a pharmacophore to determine whether a molecule is a peroxisome proliferator-activated receptor γ full agonist, partial agonist or antagonist in terms of a binding energy or a free energy surface comprising: providing a protein receptor mimicking said peroxisome proliferator-activated receptor γ and a corresponding ligand; docking the corresponding ligand and the protein receptor to form a docked conformation; performing at least two rounds of molecular dynamic simulation to obtain at least one trajectory and at least one free energy surface; inputting the trajectory to construct at least one pharmacophore and obtaining the binding energy of the corresponding ligand; comparing the molecule with the corresponding ligand in terms of the binding energy thereof to the protein receptor in order to determine whether the molecule is the peroxisome proliferator-activated receptor γ full agonist, partial agonist or antagonist.
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