Research Paper Volume 13, Issue 23 pp 25377—25392

Figure 8. Molecular dynamics simulation of TBF and Smad 3 MH2 domain. (A) The spatial binding mode of Rutin and Smad3 MH2 domain protein. (B) Rutin and MH2 domain protein have hydrogen bonding amino acid residues, ALA-21, LYS-168, THR-51. (C) The spatial binding mode of Quercetin and MH2 domain protein. (D) Quercetin and MH2 domain protein have hydrogen bonding amino acid residues, VAL123, GLU-127, ASP-184, LEU-49. The 3D structure of the Smad 3 MH2 domain is obtained from the PDB database, and the number is 1MJS. TBF contains 53.6% rutin and 37.2% quercetin. The 3D structure of rutin and quercetin came from PubChem, and then stored in PyMOL as pdbqt mode. AutoDock 4 was used to simulate the molecular docking of AKT with rutin and quercetin. The simulation is obtained by the software AutoDock 4, and the molecular docking pattern is obtained by the software PyMOL. The number of calculations for molecular docking simulation is executed 2.5 × 10⁶.