Synthesis, molecular docking and anticancer potential of azolium based salts and their silver complexes: DNA/BSA interaction studies and cell cycle analysis.

• Six new compounds, azolium molten salts and silver complexes were synthesized and chracterized. • In Vitro assay confirmed the dose dependent and cell selective cytotoxicity potential of studied compounds. • In-vitro and In-silico study confirmed that DNA could be potential target for the studied compounds for their activity. • ROS generation assay and cell cycle arrest analysis confirmed cytotoxicity potential through DNA damage. Azolium based molten salts have widely been investigated for biological potentials and interestingly, their metal complexes are getting attention in the field of medicinal inorganic chemistry. Here, we report three binuclear molten salts (L1-L3) and their silver complexes (C1-C3), assured through spectroscopic and mass spectrometric approaches. Solvent dependent catecholase activity was studied in three different solvents which suggests that nature of solvent has potential impact on chemical reactivity of test compounds. Anticancer activity was investigated through MTT assay, fluorescence microscopic analysis, ROS generation, and cell cycle arrest assay against HeLa, MCF-7, HCT-116 and A549 cancer cell lines and results confirmed the superior anticancer potential of silver complexes from their precursor salts. The cytotoxicity was cell selective and dose-dependant against MCF-7 with IC 50 of C1 6.28 ± 0.82 µM which outshone even from positive control 5-FU (12.87 ± 1.0 µM) and cisplatin (8.74 ± 0.52 µM). Biological behavior of C1 & C2 was predicted through molecular docking studies and it speculated lower binding energies of C1 i.e. −10.05 kcal/mol and −7.51 kcal/mol for DNA and BSA, respectively. The experimental study of drug-DNA and drug-BSA interaction confirmed the prediction of simulation results. In addition, the role of hydrophobicity of compounds in the cytotoxicity was established viz., how the lipophilic value affects the anticancer activity of complexes. [ABSTRACT FROM AUTHOR]