Open AccessA Ruthenium(II) Nitrosyl Complex of N-Dehydroacetic Acid-Sulfadiazine: Synthesis, DFT Studies and in silico ADME Properties
Author(s) -
P.S. Jaget,
P.K. Vishwakarma,
M. K. Parte,
R. C. Maurya
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23516
Subject(s) - chemistry , dehydroacetic acid , adme , schiff base , combinatorial chemistry , ligand (biochemistry) , carbon 13 nmr , sulfadiazine , tautomer , proton nmr , computational chemistry , stereochemistry , organic chemistry , in vitro , biochemistry , receptor , antibiotics
A sulpha drug-derived Schiff base ligand N-dehydroacetic acid-sulfadiazine was synthesized bytreatment of dehydroacetic acid and sulfadiazine. A mononuclear Ru(II) nitrosyl complex of the Schiffbase ligand cis-[RuCl2(NO)(PPh3)(dha-sdz)] was synthesized. The complex was characterized byspectral (IR, 1H NMR and UV/visible) techniques and physico-chemical studies. A cyclic voltammetrictechnique observed the electrochemistry of the complex compound. Therefore, the Gaussian 09programme has been used to optimized molecular structure, electronic surface analysis, NLO propertiesthrough DFT approaches via mixed basis set at B3LYP/LANL2DZ level of theory. The 1H NMRspectrum of complex compound was computed with the GIAO method and correlated to experimentalchemical shift. The TD-DFT based electronic absorption spectrum was computed using the PCMmodel. Additionally, the synthesized compound was predicting its in silico ADME properties, showinggood physico-chemical and bioactivity. Finally, the in vitro antioxidant activity of the studied compoundwas monitored via two radical scavenging inhibitors.