Shenqi Jiangtang Granules attenuate ferroptosis in diabetic cardiomyopathy via the dihydroorotate dehydrogenase-coenzyme Q pathway

Figure 3 Molecular docking and molecular dynamics simulations of the formononetin- dihydroorotate dehydrogenase complex. A: Molecular docking showing the binding mode of formononetin with dihydroorotate dehydrogenase (DHODH; binding energy = -10.5 kcal/mol); B-G: Molecular dynamics simulation analyses of the formononetin-DHODH complex, including root mean square deviation, radius of gyration, solvent-accessible surface area, number of hydrogen bonds, root mean square fluctuation, and free energy landscape, indicating stable binding and conformational stability. RMSD: Root mean square deviation; Rg: Radius of gyration; SASA: Solvent-accessible surface area; RMSF: Root mean square fluctuation.