Fig. 14 | Scientific Reports

Fig. 14

From: Synthesis, comprehensive in silico studies, and cytotoxicity evaluation of novel quinazolinone derivatives as potential anticancer agents

Fig. 14

Molecular dynamics simulation analysis of quinazolinone derivative 5 with key cancer-related targets. (a–d) Root Mean Square Deviation (RMSD) plots for derivative 5 in complex with (a) VEGFR2 (PDB: 3WZE), (b) c-Met (PDB: 3U6I), (c) EGFR (PDB: 1M17), and (d) Estrogen Receptor Alpha (PDB: 3ERT), illustrating the structural stability of the ligand-receptor complexes over the simulation time. (e–h) Root Mean Square Fluctuation (RMSF) profiles for derivative 5 in complex with (e) VEGFR2, (f) c-Met, (g) EGFR, and (h) Estrogen Receptor Alpha, highlighting residue-level flexibility and dynamic behavior within the binding pockets. These results provide insights into the conformational stability and interaction dynamics of derivative 5 across multiple cancer-related targets.

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