Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies

• DOI: 10.1515/znc-2021-0130
• Publication Date: 2021-07-05T23:06:44Z
• Authors: Goncagül Serdaroğlu; Neslihan Şahin; Serap Şahin-Bölük...; Elvan Üstün
• Keywords: MTT assay; Benzimidazole; Docking (animal)

The importance of organometallic complexes in cancer biology has attracted attention recent years. In this paper, we look for the vitro cytotoxic capability novel benzimidazole-based N-heterocyclic carbene (NHC) precursor (1) and its Ag(I)-NHC complex (2). For purpose, these (2) was characterized by spectroscopic techniques (1H, 13C{1H} nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FT-IR)). Then, activities NHC were investigated against MCF-7, MDA-MB-231 human breast, DU-145 prostate cells, L-929 healthy cells using MTT assay 24, 48, 72 h incubation times. showed promising activity all cell lines three times, with IC50 values lower than 5 µM. It also determined that lines. Selectivity indexes (SIs) found higher 2 24 48 time. Besides, electronic structure data newly synthesized Ag-complex have been supported density functional theory (DFT) calculations molecular docking analysis. After, anticancer compounds discussed considering results frontier orbital We hope obtained from experiments computational tools will bring a new perspective to research terms quantum chemical calculations.