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Thiourea derivatives have attracted attention for their pharmaceutical potential due to their diverse biological activities, including anticancer properties against various cancer types. The present study focused on the synthesis, characterization, and anticancer evaluation of thiourea benzamide derivatives and their Cu(II) and Pt(IV) complexes against human prostate cancer (PC3) and human liver cancer (HepG2) cell lines. Two thiourea benzamide ligands, N-([4-chlorophenyl]carbamothioyl)-4-fluorobenzamide (L1) and N-([4-chlorophenyl]carbamothioyl)-4-methoxybenzamide (L2) were synthesized through nucleophilic substitution reactions. Their corresponding copper and platinum complexes were also prepared and characterized. In vitro cytotoxicity was evaluated against PC3 and HepG2 cancer cell lines using the MTT (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide) assay. Molecular docking studies were performed to assess binding affinities to cancer-related proteins. Computational analyses, using density functional theory (DFT) were conducted to provide theoretical insights into the geometrical structures. The synthesis of thiourea benzamide derivatives and their Cu(II) and Pt(IV) complexes resulted in several structurally characterized compounds with distinct spectral properties. Anticancer evaluations revealed that the Cu-based complex ([Cu(L2)2].2H2O) exhibited moderate activity against PC3 and HepG2 cell lines and the Pt-based complex ([Pt(L2)2Cl2].H2O) demonstrated significantly lower efficacy against PC3 but showed promising effects against HepG2. Molecular docking indicated stronger interactions of the Pt complex with target proteins, highlighting its potential as a more effective inhibitor than the ligands and Cu complex. These findings underscore the therapeutic potential of thiourea derivatives and their metal complexes in anticancer drug development, suggesting further exploration into their mechanism of action and application in targeted therapies. [ABSTRACT FROM AUTHOR]

The present study aims to synthesize, characterize, and evaluate the cytotoxic effects of novel 1,2,3-triazole derivatives (1-5) on MCF-7 breast cancer cells. Their theoretical studies were performed using DFT and docking computations. New five 1,2,3-triazole derivatives (1-5) were synthesized using different azide and maleimide moieties. The structural authenticity of the target compounds was elucidated using various analytical techniques, including 1H and 13C-NMR, FTIR, and mass spectra. By applying an MTT method, the synthesized triazoles was assessed to determine their cytotoxicity toward MCF-7 breast cancer cell line. DFT and molecular docking computations were applied to evaluate physicochemical properties and predict the potential interactions of the active compounds with relevant biological targets, respectively. Among the synthesized triazoles, compound 5 exhibited high activity towards the MCF-7 cell line with IC50 value of 5.03 µM compared to doxorubicin (a standard drug), whose IC50 value was 3.16 µM. Other derivatives 1-4 showed moderate activity with IC50 values of 82.45, 316.81, 328.48, and 348.34 µM, respectively. The molecular docking results showed that compound 5 has efficient interactions with breast cancer proteins (5KCV, 3ERT, and 4FX3), with low values of binding energy and RMSD. The experimental and theoretical findings suggest that the synthesized 1,2,3-triazole derivatives hold potential as effective agents in breast cancer therapy, and they are highly recommended to be a promising anti-breast cancer agent. [ABSTRACT FROM AUTHOR]

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]

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