Method to distinguish peroxisome proliferator-activated receptor gamma full agonist, partial agonist and antagonist with different activities and identification thereof
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 mimick...
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| creator | Shi, Laihao Liu, Hongling |
| description | 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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| subjects | CHEMISTRY INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS METALLURGY ORGANIC CHEMISTRY PEPTIDES PHYSICS |
| title | Method to distinguish peroxisome proliferator-activated receptor gamma full agonist, partial agonist and antagonist with different activities and identification thereof |
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