Fig. 15 | Scientific Reports

Fig. 15

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

Fig. 15

Molecular dynamics simulation analysis of quinazolinone derivative 5 with key cancer-related targets. (a) Interaction of derivative 5 with VEGFR2 (PDB: 3WZE), demonstrating stable binding through hydrogen bonding and hydrophobic interactions. (b) Interaction of derivative 5 with c-Met (PDB: 3U6I), showing key molecular contacts within the active site. (c) Interaction of derivative 5 with EGFR (PDB: 1M17), highlighting π-π stacking and hydrogen bonding with critical residues. (d) Interaction of derivative 5 with Estrogen Receptor Alpha (PDB: 3ERT), revealing key interactions that influence ligand binding stability. The accompanying histogram represents interaction analysis, where green indicates hydrogen bonds, violet denotes hydrophobic interactions, and blue represents water bridges. These molecular dynamics results reinforce the potential of derivative 5 as a multi-target anticancer agent.

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