Spectral characterization and biological studies of some ternary complexes with molecular docking investigations against MERS and SARS type coronaviruses

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 were investigated by UV-Vis, IR, 1H NMR thermal techniques. The spectral data confirmed tridentate nature the SB NNO type coordination, whereas L2 (1,10-phenanthroline) coordinated through its two nitrogen atoms (NN type). compounds possess distorted octahedral geometry. Moreover, these screened against B. subtilis E. coli to evaluate their antibacterial activity. In addition, molecular docking studies performed MERS-CoV SARS-CoV-2 main protease (Mpro). DFT calculations QSAR also performed.
 
 KEY WORDS: Ternary complexes, Spectral, Antibacterial, DFT, QSAR, Molecular studies
 Bull. Chem. Soc. Ethiop. 2021, 35(3), 525-535.
 DOI: https://dx.doi.org/10.4314/bcse.v35i3.5