ABSTRACT
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.
ABSTRACT
A series of ternary complexes with a Schiff base (HL1) derived from 2-hydrazinobenzimidazole and o-hydroxybenzophenone (primary ligand) have been prepared. Here, 1,10-phenanthroline acts as secondary ligand (L2). These metal complexes were investigated by UV-Vis, IR, H-1 NMR and thermal techniques. The spectral data confirmed tridentate nature of the SB ligand with NNO type coordination, whereas the secondary ligand L2 (1,10-phenanthroline) coordinated through its two nitrogen atoms (NN type). These compounds possess distorted octahedral geometry. Moreover, these compounds were screened against B. subtilis and E. coli to evaluate their antibacterial activity. In addition, molecular docking studies were performed against MERS-CoV and SARS-CoV-2 main protease (Mpro). Moreover, DFT calculations and QSAR studies of the SB ligand were also performed.