Molecular insight into the structural and functional aspects of arene Ru(II) complexes bearing bulky thiourea ligands.

Herein we report four new arene ruthenium(II) complexes [RuII(η6-p-cymene)(L1)к1(S)Cl2] (C1), [RuII(η6-benzene)(L1)к1(S)Cl2] (C2) where L1 is N-((2,6-dimethylphenyl)carbamothioyl)benzamide (L1), and [RuII(η6-p-cymene)(L2)к1(S)Cl2] (C3), [RuII(η6-benzene)(L2)к1(S)Cl2] (C4) where L2 is N-((2,6-diisopropylphenyl)carbamothioyl)benzamide (L2) which were synthesized and evaluated for biological activity. The monodentate coordination of thione sulphur (S) to ruthenium ion along with two terminal chloride was confirmed by X-Ray diffraction analysis thus revealing a typical "piano-stool" pseudo tetrahedral geometry. DPPH radical scavenging activity showed that ligands were less efficient however on complex formation it showed significant efficacy with C4 showing the highest activity. The ligands and ruthenium complexes exhibited minimal to no cytotoxic effects on HEK cells within the concentration range of 10-300 μM. Evaluating the cytotoxicity against prostate cancer cells (DU145) L1, L2 and C1 displayed more pronounced cytotoxic activity with C1 showing high cytotoxicity against the cancer cells, in comparison to cisplatin indicating its potential for further investigation and analysis. Considering this, compound C1 was used to further study its interaction with BSA using fluorescence spectroscopy and it was found to be 2.64 × 106 M-1. Findings from CD spectroscopy indicate the binding in the helix region which was further confirmed with the molecular docking studies.