Fig. 7

MD simulation analysis of STAT1-Kaempferol complex for 150 ns. A The RMSD plot of complex, protein, and small molecule ligand. B The Rg plot of STAT1-Kaempferol complex. C RMSF plot of the protein. D Spacing of protein-small molecule binding sites. E Buried SASA. F Modelling conformational superposition. G Analysis of electrostatic and van der Waals force interactions (ELE indicates electrostatic interaction, VDW indicates van der Waals forces and hydrophobic interactions, and binding indicates the sum of VDW and ELE.). H Amino acid binding energy contribution. I Hbond number. RMSD, root mean square deviation; RMSF, root mean square fluctuation; Rg, radius of gyration; SASA, solvent-accessible surface area