A Ruthenium(II) Nitrosyl Complex of N-Dehydroacetic Acid-Sulfadiazine: Synthesis, DFT Studies and in silico ADME Properties

Abstract

A sulpha drug-derived Schiff base ligand N-dehydroacetic acid-sulfadiazine was synthesized by treatment of dehydroacetic acid and sulfadiazine. A mononuclear Ru(II) nitrosyl complex of the Schiff base ligand cis-[RuCl2(NO)(PPh3)(dha-sdz)] was synthesized. The complex was characterized by spectral (IR, 1H NMR and UV/visible) techniques and physico-chemical studies. A cyclic voltammetric technique observed the electrochemistry of the complex compound. Therefore, the Gaussian 09 programme has been used to optimized molecular structure, electronic surface analysis, NLO properties through DFT approaches via mixed basis set at B3LYP/LANL2DZ level of theory. The 1H NMR spectrum of complex compound was computed with the GIAO method and correlated to experimental chemical shift. The TD-DFT based electronic absorption spectrum was computed using the PCM model. Additionally, the synthesized compound was predicting its in silico ADME properties, showing good physico-chemical and bioactivity. Finally, the in vitro antioxidant activity of the studied compound was monitored via two radical scavenging inhibitors.