Research Paper Volume 13, Issue 23 pp 25377—25392

Tartary buckwheat flavonoids relieve the tendency of mammary fibrosis induced by HFD during pregnancy and lactation


Figure 4. Molecular dynamics simulation of TBF and AKT protein. (A) The spatial binding mode of Rutin and AKT protein. (B) Amino acid residues where Rutin and AKT protein have hydrogen bonds, ALA-21, LYS-168, THR-51. (C) The spatial binding mode of Quercetin and AKT protein. (D) Quercetin and AKT protein have hydrogen bonding amino acid residues, VAL123, GLU-127, ASP-184, LEU-49. The 3D structure of the AKT protein was obtained from the PDB database with the number 3ow3. TBF contains 36.3% rutin and 58.2% 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 was obtained by the software AutoDock 4, and the molecular docking pattern is obtained by the software PyMOL. The number of molecular docking simulations was performed 2.5 × 106.