other-oaHaribabuJ ArulkumarR MahendiranD JeyalakshmiK SwaminathanS VenuvanalingamP BhuvaneshN SantibanezJF KarvembuJEBITI HARIBABU2025-06-052025-06-0520240020-1693https://hdl.handle.net/20.500.12740/22674Ru(II)-benzene complexes (P1 and P2) were synthesized using a thiosemicarbazone ligand (L1) in two different coordination modes, monodentate S and bidentate N,S, through carefully adjusted reaction conditions. Comprehensive characterization of the complexes was achieved through single crystal X-ray diffraction, revealing a piano-stool geometry around the Ru(II) ion. To evaluate the binding capabilities of the complexes towards CT DNA and BSA, UV-Vis and/or hydrodynamic methods were utilized. Docking studies further validated the intercalative binding mode with DNA, in agreement with the experimental findings, and identified specific BSA amino acids involved in the binding interactions. Based on the results of binding studies, cytotoxicity of the ligand and complexes was appraised in various cancer and normal cell lines alongside the commercial pharmaceutics. Complexes P1 and P2 displayed a promising activity against MDA-MB-231 [IC50 = 5.11 (P1) and 3.48 mu M (P2)] and PANC-1 [IC50 = 7.20 (P1) and 4.85 mu M (P2)] cancer cells; with the bidentate system (P2) exhibiting a higher activity than its monodentate congener P1, although both of them showed superior activity than the reference drugs. Various bioassays including Western blot analysis revealed the mode of cell death to be apoptosis, which was further concluded to be via the ROS-mediated mitochondrial signaling pathway. C1 [Haribabu, Jebiti] Univ Atacama, Fac Med, Carreras 1579, Copiapo 1532502, Chile. [Arulkumar, Rasu; Venuvanalingam, Ponnambalam] Bharathidasan Univ, Sch Chem, Theoret & Computat Chem Lab, Tiruchirappalli 620024, India. [Mahendiran, Dharmasivam] Univ Sydney, Dept Pathol, Bosch Inst, Sydney, NSW 2006, Australia. [Jeyalakshmi, Kumaramangalam] M Kumarasamy Coll Engn, Dept Chem, Karur 639113, India. [Swaminathan, Srividya] Chennai Inst Technol CIT, Ctr Computat Modeling, Chennai 600069, India. [Bhuvanesh, Nattamai] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. [Santibanez, Juan F.] Univ Belgrade, Inst Med Res, Natl Inst Republ Serbia, Belgrade, Serbia. [Santibanez, Juan F.] Bernardo OHiggins Univ, Integrat Ctr Biol & Appl Chem CIBQA, Santiago, Chile. [Karvembu, Ramasamy] Natl Inst Technol, Dept Chem, Tiruchirappalli 620015, India. C3 Universidad de Atacama; Bharathidasan University; University of Sydney; M.Kumarasamy College of Engineering; Texas A&M University System; Texas A&M University College Station; University of Belgrade; Universidad Bernardo O'Higgins; National Institute of Technology (NIT System); National Institute of Technology Tiruchirappalliinfo:eu-repo/semantics/openAccessThiosemicarbazonesRu(II)-benzene complexesBiomolecular interactionsAnticancer activityApoptosisChemistryArticulo de revista10.1016/j.ica.2024.121973