Novel copper(II) and nickel(II) coordination complexes of 2,4-pentanedione bis-thiosemicarbazone: Synthesis, structural characterization, computational studies, and magnetic properties

Transition Metal Complexes of Thiosemicarbazides, Thiocarbohydrazides, and Their Corresponding Carbazones with Cu(I), Cu(II), Co(II), Ni(II), Pd(II), and Ag(I)—A Review

“…A similar observation was found in the case of the formation of tetradentate Cu metal complex during the reaction of 2,4-pentanedione bis-thiosemicarbazone 49 with Cu(II) acetate under aerobic conditions to yield the mononuclear Cu-complex 50 ( Scheme 23 ) [ 80 ]. The methodology was established via stirring of Cu(CH 3 COO) 2 ·H 2 O to the title thiosemicarbazone in acetone for 15 min at room temperature.…”

“…The methodology was established via stirring of Cu(CH 3 COO) 2 ·H 2 O to the title thiosemicarbazone in acetone for 15 min at room temperature. The reaction produced dark brown crystals of copper complex 50 in 65% yield ( Scheme 23 ) [ 80 ].…”

Unlocking the biological potential of transition metal complexes with Thiosemicarbazone ligands: Insights from computational studies

“…Computational chemistry and biology are indispensable in drug design as they play a pivotal role across diverse research domains and industries by offering insightful predictions that might otherwise be difficult or time-intensive to attain solely by experimental approaches [ 13 ]. DFT, ADMET, molecular docking studies are indispensable tools in the field of medicinal development [ 14 , 15 ] and are employed to access the coordination between biological targets and potential drug molecules, predict the pharmacokinetic, chemical reactivity, stability and toxicological properties of the molecules to aid in the rational design of safe and effective drugs.…”