FIGURE 11.

(i) (A) Free Energy Landscape displaying the achievement of global minima (ΔG, kJ/mol) of (P) ALK in presence of Wedelosin with respect to their RMSD (nm) and radius of gyration (Rg, nm); (B) Free Energy Landscape displaying the achievement of global minima (ΔG, kJ/mol) of (P) BTK in presence of Wedelosin with respect to their RMSD (nm) and radius of gyration (Rg, nm). (ii) MMGBSA trajectory (0 ns, before simulation and 150 ns, after simulation) exhibited conformational changes of Wedelosin upon binding with the proteins, (A) ALK; (B) BTK. The arrows indicating the overall positional variation (movement and pose) of Wedelosin at the binding site cavity; (C) Binding free energy decomposition for each residue of the ligands in the complexes (ALK-Wedelosin and BTK-Wedelosin).