Synthesis Special Characterizations and Biological Studies of Some Ternary Complexes with Molecular Docking Investigations Against CORONAVIRUS

Abstract

ABSTRACT newlineA novel series of ternary compounds with a Schiff base obtained from 2-hydrazinobenzimidazole and o-hydroxyacetophenone (primary ligand) and 1,10-phenanthroline (secondary ligand) have been synthesized and characterized by using several spectral tools. The studies suggested the tridentate nature of the Schiff base ligand with NNO donors. These metal complexes exhibited distorted octahedral geometry. Furthermore, molecular docking studies have been carried out against SARS-CoV spike receptor-binding domain (PDB ID: 2AJF) and SARS-CoV-2 spike receptor-binding domain (PDB ID: 6M0J). The DFT computations were carried out for the ligand and the smaller difference in energy value (EHOMO ELUMO) of the synthesized ligand. newlineIn this work, we synthesized the series of metal complexes [M = Co(II), Ni(II), Cu(II) and Zn(II)] with 2-(and#945;-methyl salicylidenehydrazine) benzimidazole (primary ligand), and 2,2and#8242;-bipyridine (secondary ligand) and it is analyzed by the physio analytical and spectroscopic techniques. The theoretical results showed that the synthesized SB ligand and its coordinated to the various metal ions through azomethine nitrogen with deprotonated phenolic oxygen atoms. Besides, the reported complexes were estimated for their antimicrobial properties against B.subtilis, E. coli, and S.typhi microorganisms. Further, the theoretical molecular docking analysis was also carried out against Middle East respiratory syndrome coronavirus (PDB ID: 4ZS6) and severe acute respiratory syndrome coronavirus 2 main proteases (PDB ID: 6W63). newlineA series of ternary complexes with a Schiff base (HL1) derived from2-hydrazinobenzimidazoleand o-hydroxybenzophenone (primary ligand)have been prepared. Here,1,10-phenanthroline acts as a secondary ligand. These metal complexes were investigated by UV, IR, NMR, and thermal techniques. The spectral results suggested the tridentate nature of the Schiff base with NNO type coordination. These compounds possess distorted octahedral geometry. Moreover, these compounds were screened against