Design of new metal complexes of 2-(3-amino-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl)aceto-hydrazide: Synthesis, characterization, modelling and antioxidant activity

•The current work amid to synthesis and investigation of complexes of pyrazolopyridine.•Paper included various spectral techniques, molecular modeling and docking of complexes.•The complexes showed higher thermal stability and higher antioxidant activity.•The investigated unimolecular complex have octahedral geometry with nonelectrolytes nature.

The entitled ligand and its metal complexes derived from chloride salts of Mn(II), Co(II), Ni(II), and Cu(II), and Cd(NO3)2 were prepared. The structures were confirmed by analytical, different spectral techniques and thermogravimetric analysis. Complexes are formed with stoichiometries 1:1 and 2:3 (M:L) with electrolytic nature, except Cd(II) complex is nonelectrolyte. All complexes have octahedral geometry, except Cu(II) complex has square planar structure. IR spectra established that ligand coordinates with metal ions through nitrogen and oxygen atoms of amino and carbonyl groups of hydrazide moiety in neutral form. The mechanism of thermal decomposition of complexes was discussed. The antioxidant activity of compounds was proved, where Cu(II) complex displays higher antioxidant activity than that of other complexes. Molecular modeling and docking of the investigated complexes into hAChE was reported based on Molsoft ICM 3.4-8C program and the complexes improved the activity of ligand.

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