Fig. 6

Molecular dynamics simulation of BSA-compound 5 complex. a Root mean square deviations (RMSD) of atomic positions of BSA backbone with respect to the initial structure, in presence (blue) and absence (red) of compound 5. Ligand RMSD with respect to BSA is also shown (yellow). b RMSD of atomic positions of BSA side chains with respect to the initial atom positions, in presence (blue) and absence (red) of compound 5. RMSD of compound 5 with respect to BSA is also shown. c Change in the radius of gyration of BSA with time in presence and absence of compound 5