Ternary complexes of vanadium(IV) and titanium(IV) of Schiff bases as primary ligand: Synthesis, spectral characterization, biomedical applications, and molecular docking with SARS-CoV-2 Mpro

Ternary complexes of vanadium(IV) and titanium(IV) containing macrocyclic chelate ring were synthesized from dibasic tetra-dentate Schiff bases as primary (LH2) and succinic acid (SA) as secondary ligand. Their stable formation was confirmed on the basis of spectro-analytical evidences and octahedral geometry has been proposed for mononuclear ternary complexes, [M(L)SA] (M = Ti4+, V4+). The proposed structure of the complexes has been optimized by quantum mechanical calculations. Some of the complexes have good antioxidant property and considerable inhibition capacity against selected pathogenic microorganisms. Molecular docking of a ligand against SARS-CoV-2 main protease (6 LU7) revealed binding affinity comparable to chloroquine used as standard. The ADMET analysis showed that it is noncarcinogenic and less toxic indicating as good candidate against SARS-CoV-2 infection.

Automated summary

Ternary complexes of vanadium(IV) and titanium(IV) containing macrocyclic chelate ring were synthesized and their stable formation and optimized structure were confirmed. Some of the complexes exhibited good antioxidant properties and inhibition capacity against pathogenic microorganisms. Molecular docking analysis showed one ligand had comparable binding affinity to SARS-CoV-2 main protease, indicating its potential as a candidate against SARS-CoV-2 infection. ADMET analysis suggested it was noncarcinogenic and less toxic.