New multinuclear Scaffold molybdocene-gold lidocaine complex: DNA/HSA binding, molecular docking, cytotoxicity and mechanistic insights.

The new heteronuclear molybdocene-gold complex 1, [(η5-Cp)2MoII[(μ2-η2-dtc)2Nap]AuIII(LC)](PF6), (η5-Cp: η5-cyclopentadienyl, (dtc)2Nap: 2,7-bis(dithiocarbamate)naphthalene, LC: lidocaine) was synthesized and evaluated for biological activity. With the aim of assessing the possible DNA-binding mode, the interaction of the complex 1 with calf thymus DNA (CT DNA) was investigated by UV spectroscopy, emission titration, and viscosity measurement. Also, the binding of the complex to human serum albumin (HSA) was considered by UV-Vis and fluorescence emission spectroscopy. Moreover, molecular docking was used for modeling of the binding of the complex to DNA and HSA. These experimental results were confirmed by the results of molecular docking concerning the lowest binding energy. The cytotoxicity of the heterometallic complex 1 has been evaluated against a panel of several cancer cell lines with low micromolar IC50 (72 h) values, according to its cellular uptake and also versus HEK293 nonmalignant fibroblasts. Moreover, the complex 1 showed the induction of apoptotic process. Communicated by Ramaswamy H. Sarma.