Synthesis, Anti-breast Cancer Activity, and Molecular Docking Studies of Thiourea Benzamide Derivatives and Their Complexes with Copper Ion.

Recently, there has been a rise in interest in the synthesis of chemical compounds with biological activity, especially in the fight against cancer, which is regarded as a modern-day disease. The present study was conducted to synthesize thiourea benzamide derivative ligands and their metal complexes with Cu(II). Thiourea benzamide derivative ligands and their metal complexes with Cu(II) were synthesized. The structures of the synthesized complexes were elucidated by mass spectra, FT-IR, ¹³C-NMR, and ¹H-NMR spectra. Molar conductivity, magnetic susceptibility, SEM, EDX, and TG analyses were also performed. The in vitro anticancer activity of the compounds was examined against the breast cancer cell line MCF-7. Molecular docking of complexes (1) and (2) was performed with breast cancer proteins. The synthesized compounds include {[Cu(L)₂Cl₂].nH₂O, where L= (N-((3-nitrophenyl) carbamothioyl) benzamide (L1, n= 2, (1)), N-(naphthalen-1-ylcarbamothioyl) benzamide (L2, n= 2, (2)), 4-nitro-N-((4-nitrophenyl) carbamothioyl) benzamide (L3, n= 0, (3)), 4-nitro-N-(p-tolylcarbamothioyl) benzamide (L4, n= 2, (4)), N-((4-chlorophenyl) carbamothioyl)-4-nitrobenzamide (L5, n= 4, (5). The ligands behave as bidentate donors and are associated with Cu(II) in a 1:2 (M:L) ratio. Also, the geometric shapes of the prepared complexes were octahedral. The in vitro cellular toxicity evaluation showed that the compounds have low efficacy except for complexes (1) and (2), which have high effectiveness. The molecular docking analysis indicated that the compounds would specifically target PR (PDP: 4OAR) and Akt (PDP: 5KCV) proteins, which had the lowest values of binding energy and RMSD. The findings of this study reveal that these compounds can be used for therapeutic purposes. [ABSTRACT FROM AUTHOR]