Fig. 4 | Scientific Reports

Fig. 4

From: Phytochemicals Daturilinol and Withametelin B identified as novel Bcl2 inhibitors via virtual screening and molecular simulations

Fig. 4

Structural dynamics and compactness of Bcl-2 upon Daturilinol and Withametelin B binding. (A) RMSD plot of Bcl-2 with Daturilinol and Withametelin B. (B) RMSF plot, (C) rGyr plot, and (D) SASA plot of Bcl-2 with Daturilinol and Withametelin B. The results confirm that the Bcl-2-ligand complexes achieved equilibrium within the first 25 ns of simulation.

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