Study of the Binding of Cuminaldehyde with Bovine Serum Albumin by Spectroscopic and Molecular Modeling Methods

Figure 6

MD simulation of the free BSA and BSA–cuminaldehyde systems. (a) Variation in RMSD over 100 ns simulation time, and (b) RMSF of the BSA–cuminaldehyde system compared to crystal structure B-factor. The vertical green lines on the x-axis represent positions of the amino acid residues that interacted with cuminaldehyde.

(a)

(b)