hy p0185  (MedChemExpress)

Journal: Molecules

Article Title: Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation

doi: 10.3390/molecules29204881

Figure Lengend Snippet: Top four compounds from virtual screening of the Targetmol L6000 Natural Product Library via Autodock Vina.

Article Snippet: The rosiglitazone (Rosi), fenticonazole (FN), tubuloside b, podophyllotoxone, endomorphin 1 and paliperidone were purchased from MedChem Express (Monmouth Junction, NJ, USA).

Techniques:

Journal: Molecules

Article Title: Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation

doi: 10.3390/molecules29204881

Figure Lengend Snippet: Analysis of RMSD of tubuloside b-, podophyllotoxone-, endomorphin 1-, paliperidone-bound and apo PPARγ.

Article Snippet: The rosiglitazone (Rosi), fenticonazole (FN), tubuloside b, podophyllotoxone, endomorphin 1 and paliperidone were purchased from MedChem Express (Monmouth Junction, NJ, USA).

Techniques:

Journal: Molecules

Article Title: Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation

doi: 10.3390/molecules29204881

Figure Lengend Snippet: Calculated binding energies (kcal/mol) of the ligands with PPARγ by MM-PBSA using MD-derived trajectories as well as the energy decomposition.

Article Snippet: The rosiglitazone (Rosi), fenticonazole (FN), tubuloside b, podophyllotoxone, endomorphin 1 and paliperidone were purchased from MedChem Express (Monmouth Junction, NJ, USA).

Techniques: Binding Assay

Journal: Molecules

Article Title: Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation

doi: 10.3390/molecules29204881

Figure Lengend Snippet: Two-dimensional diagrams of receptor−ligand interactions for PPARγ complexes with ( A ) tubuloside b; ( B ) podophyllotoxone; ( C ) endomorphin 1; ( D ) paliperidone. The figures were generated with Biovia Discovery Studio Visualizer, and the complexes are averaged structures clustered from the last 50 ns simulations.

Article Snippet: The rosiglitazone (Rosi), fenticonazole (FN), tubuloside b, podophyllotoxone, endomorphin 1 and paliperidone were purchased from MedChem Express (Monmouth Junction, NJ, USA).

Techniques: Generated

Journal: Molecules

Article Title: Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation

doi: 10.3390/molecules29204881

Figure Lengend Snippet: Identification of podophyllotoxone as a novel PPARγ ligand with potent binding affinity. ( A ) LanthaScreen TR-FRET measurements for the selected hits (100 μM and 200 μM) binding to PPARγ after incubating for 6 h. ( B ) Dose–response competition curves for podophyllotoxone (100 μM–500 μM) incubated for 6 h. Concentrations were expressed as a log 10 scale. ( C ) Cell-based transcription assays were used to compare the agonistic activity of podophyllotoxone and FN toward PPARγ at the concentration of 30 and 100 μM. * p < 0.05, *** p < 0.001 compared with DMSO group. (n = 3, error bar = SEM).

Article Snippet: The rosiglitazone (Rosi), fenticonazole (FN), tubuloside b, podophyllotoxone, endomorphin 1 and paliperidone were purchased from MedChem Express (Monmouth Junction, NJ, USA).

Techniques: Binding Assay, Incubation, Activity Assay, Concentration Assay