In Silico Identification of Potent PPAR-𝜸 Agonists from Traditional Chinese Medicine: A Bioactivity Prediction, Virtual Screening, and Molecular Dynamics Study

Figure 10

Docking poses of middle RMSD structure in the major cluster during 30–40 ns of MD simulation. Snapshots and ligand interaction diagrams for PPAR-𝛾 protein complexes with T2384 (38.88 ns), 5-hydroxy-L-tryptophan (39.86 ns), abrine (39.80 ns), and saussureamine C (39.96 ns). For 2D diagrams, residues with magenta cycles are involved in hydrogen-bond, charge, or polar interactions, and residues with green cycles are involved in van der Waals interactions.