Fig. 13 | Scientific Reports

Fig. 13

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

Fig. 13

Molecular dynamics analysis of quinazolinone derivative 5 in complex with Topoisomerase II (PDB: 5ZAD). (a) PL-Contacts Histogram, illustrating the frequency of protein-ligand contacts over the simulation trajectory, where green indicates hydrogen bonds, violet denotes hydrophobic interactions, and blue represents water bridges. (b) LP-Contacts 2D-Summary, depicting the interaction hotspots between derivative 5 and key active site residues. (c) Protein-ligand Root Mean Square Deviation (PL-RMSD) plot, showcasing the structural stability of the ligand-receptor complex over time. (d) Protein Residue Root Mean Square Fluctuation (P-RMSF) profile, highlighting the flexibility of key residues within the binding pocket. These molecular dynamics simulations validate the strong binding affinity and stability of derivative 5 within the Topoisomerase II active site, supporting its potential as a promising anticancer agent.

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