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

Abstract

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, ¹H 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.

KEY WORDS: Ternary complexes, Spectral, Antibacterial, DFT, QSAR, Molecular docking studies

Bull. Chem. Soc. Ethiop. 2021, 35(3), 525-535.

DOI: https://dx.doi.org/10.4314/bcse.v35i3.5