Quantum Chemical Calculation, Molecular Docking, and Biological Activity Properties of Imidazole, Pyrimidine, and Diazepine Based Compounds

In this study, seven known compounds (5a–g) were tested towards four human cancer cell lines including DLD-1, HepG2, MDA-MB-231, and MCF-7 for 48 h. In addition, all compounds were also tested in a normal human cell line (Wl-38). The results showed that a compound 5e in particular had cytotoxic effects in DLD-1, HepG2, and MCF-7. The molecular modeled structures of seven investigated compounds 5a–g in the ground state were optimized using density functional theory (DFT). The chemical parameters were determined by DFT calculations. HOMOs and LUMOs of 5a–g were revealed to provide a reasonable qualitative indication of their excitation properties. To support experimental studies, compounds (5a, 5c, and 5e) with anticancer effects were interacted with epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor 2 (VEGFR-2), which were determined as possible targets. As a result of these interactions, binding parameter values (docking score, Glide e-model, Glide energy) between ligand and target were calculated. © 2025 Wiley-VCH GmbH.