Fig. 4 | Scientific Reports

Fig. 4

From: Computational identification of phytochemicals as glycogen synthase kinase 3 beta (GSK3β) inhibitors for therapeutic applications in chronic diseases

Fig. 4

A 200-nanosecond simulation to measure the root mean square deviation (RMSD) And Root Mean Square Fluctuation (RMSF). Graphs represent Control RMSD (A), Complex 1 RMSD (B), Complex 2 RMSD (C), Control RMSF (D), Complex 1 RMSF (E), and Complex 2 RMSF (F) analyses for protein and ligand interactions over 200 ns. The First three plots display two lines: the blue line represents the protein RMSD, and the maroon line represents the ligand RMSD. RMSD values are plotted on the Y-axis in nanometers (nm), and time is plotted on the X-axis. (D-F) Display RMSF of protein over time. The fluctuation primarily arises when the ligand interacts with the protein residues. Control exhibits multiple significant fluctuations. Complex 1 shows moderate fluctuations with better stability. Complex 2 demonstrates minimal fluctuations, indicating the highest stability.

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