A pair of Ru(II)-carbonyl complexes with pyrazoline-hydrazide scaffolds: synthesis, spectroscopy, and probing antioxidant, antimicrobial, and ADME profiles via integrated DFT studies

In this manuscript, the synthesis, characterization, antioxidant and antimicrobial, and ADME-integrated DFT studies of two Ruthenium(II) carbonyl complexes are reported. The complexation with Schiff base ligands, N -(4-formyl-3-methyl-1-phenyl-5-pyrazolone)-salicylic acid hydrazide ( H 3 L 1 ) and N -(4-formyl-3-methyl-1-phenyl-5-pyrazolone)-benzoic acid hydrazide ( H 2 L 2 ), is structurally characterized based on elemental composition analysis, IR, and 1 H{ 13 C}-NMR spectral data. The compounds trans- [Ru(CO)(PPh 3 ) 2 (HL 1 )] 1 and trans- [Ru(CO)(PPh 3 ) 2 (L 2 )] 2 were obtained by the treatment of [RuHCl(CO)(PPh 3 ) 3 ] and ( H 3 L 1 ) or ( H 2 L 2 ) in aqueous ethanol medium. These compounds were characterized using spectral (FT-IR, 1 H NMR, UV/Vis, and ESI-MS) and various physicochemical techniques. The electrochemistry of the studied compounds was studied using cyclic voltammetry. Moreover, the theoretical studies viz. , geometry optimization, vibrational, NMR, and UV/Vis. based on TD-DFT results were simulated for comparison with the experimental data. The electronic surface analysis and NLO properties were also carried out by the DFT approach through B3LYP/LANL2DZ specified Ru and B3LYP/6-311 g(d,p) for all other atoms. The compounds were tested experimentally as well as theoretically for several biological applications involving antioxidant and antibacterial investigations . Finally, the results were compared with the in silico ADME, speculating the potential biological relevance of the selected compounds. • New strategies of synthesizing derivatives of pyrazolone derivatives. • This study highlights the potential of the compounds as anticancer agents through antioxidant testing. • New insights into the solubility enhancement through modification in functional groups. • DFT evaluation. • DNA interactions. • ADMET supported the in vitro results • These findings suggest medicinal efficacy and a possible clinical study for further application purposes.