PalakkeezhillamVNV HaribabuJ KumarVS SantibanezJF ManakkadanV RasinP GargM BhuvaneshN SreekanthJEBITI HARIBABU2025-06-052025-06-0520240276-7333https://hdl.handle.net/20.500.12740/22664We report the successful synthesis and comprehensive characterization of novel Ru(II)-arene complexes incorporating pyrene-based thiosemicarbazone (TSC) ligands. Utilizing a suite of advanced spectroscopic techniques including ultraviolet-visible (UV-visible), Fourier transform infrared (FT-IR), H-1 NMR, C-13 NMR, and high-resolution mass spectrometry (HRMS), the intricate structural and electronic nuances of these complexes were elucidated. X-ray crystallographic data unequivocally affirmed the ligands' preferential coordination through the thionyl sulfur and imine nitrogen moieties with the Ru(II) ion. Rigorous density functional theory (DFT) computations reveal these complexes as exemplary electron donors, concomitantly hinting at their significant bioactive potential. Notably, molecular docking and molecular dynamic simulation studies suggest that they are potential SND1 protein inhibitors, which are essential proteins in the functioning of cancer cells. Furthermore, they have a strong affinity for binding to CT-DNA and bovine serum albumin (BSA), indicating DNA intercalation and a strong protein-binding ability. Intriguingly, the Ru-arene TSC complexes unveiled potent cytotoxic activity against an array of cancerous cell lines-most notably MDA-MB-231 (IC50 = 10.2 +/- 0.02 mu M), A549 (IC50 = 25.7 +/- 0.07 mu M), and HeLa (IC50 = 20.7 +/- 0.05 mu M) for RuP2P emerging as a standout agent. C1 [Palakkeezhillam, Vishnunarayanan Namboothiri Vadakkedathu; Kumar, Vaishnu Suresh; Manakkadan, Vipin; Rasin, Puthiyavalappil; Sreekanth, Anandaram] Natl Inst Technol, Dept Chem, Tiruchirappalli 620015, Tamil Nadu, India. [Haribabu, Jebiti] Univ Atacama, Fac Med, Copiapo 1532502, Chile. [Haribabu, Jebiti] Chennai Inst Technol CIT, Chennai 600069, India. [Santibanez, Juan F.] Univ Belgrade, Inst Med Res, Natl Inst Republ Serbia, Belgrade 11029, Serbia. [Santibanez, Juan F.] Bernardo OHiggins Univ, Integrat Ctr Biol & Appl Chem CIBQA, Santiago 8370993, Chile. [Garg, Mohit] Birla Inst Technol & Sci Pilani, Dept Chem Engn, Pilani 333031, Rajasthan, India. [Bhuvanesh, Nattamai] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. C3 National Institute of Technology (NIT System); National Institute of Technology Tiruchirappalli; Universidad de Atacama; University of Belgrade; Universidad Bernardo O'Higgins; Birla Institute of Technology & Science Pilani (BITS Pilani); Texas A&M University System; Texas A&M University College Stationinfo:eu-repo/semantics/closedAccessChemistryArticulo de revista10.1021/acs.organomet.3c00394