Synthesis, characterization, antimicrobial, and docking study of novel 1‐(furanyl)‐3‐(pyrrolyl)propenone‐based ligand and its chelates of 3d‐transition metal ions

Abstract

The novel ligand (L) 1-(furanyl)-3-(pyrrolyl)propenone had been synthesized, and its novel chelates of some 3d series of transition metal ions had been prepared and characterized. The structural properties of the titled compounds were explored using elemental analyses, spectroscopic techniques (UV-visible, MS, and FT-IR), molar conductivity, and magnetic susceptibility measurements. The scanning electron microscope (SEM) showed that the ligand and its metal chelates exist in stick crystallized structures and sizes of their molecules can exist in nanoform. Thermal analyses techniques (TG and DTA) measured the investigated chelates during their thermal degradation to elucidate their structures. It was proved that ligand (L) acts as bibasic bidentate ligand coordinating to metal cations via its two oxygen atoms of carbonyl and epoxy groups. The optimization of the structural formula for the examined ligand had been performed by using Gaussian 09 program. The energy gaps were calculated using the DFT/B3LYP method. The ligand and its chelates had been fixed to have consistent bond lengths and bond angles that proved via quantum chemical factors. The ligand (L) and its transition metal chelates had been tested for their antibacterial activities. In vitro biological properties for ligand (L) and its transition metal complexes were carried out against Gram-positive bacteria (Bacillus subtilis and Staphylococcus aureus) and Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa) by agar diffusion technique.The results showed that title compounds are biologically active than the parent ligand in their sticks crystalline and possible nanostructures and consequently large surface interactions. Molecular docking showed favorable interaction between ligand and crystal structures of 3t88 E. coli, 3ty7 S. aureus, 5h67 B. subtilis, and 5i39 P. aeruginosa. This docking study proved that nanosize of ligand helps it to interact efficiently with proteins of bacteria.

Analyzing the structure of the metal complexes of biologically active azo dye ligand

“…The spectra of all the complexes showed the formation of new bands in the 517-532 cm À1 region, which further supported the coordination between the metal ions and carbonyl oxygen atom. All the complexes' far-IR spectra showed non-ligand bands at 445-425 cm À1 , which were assigned to M N. 27,28 Consequently, it was discovered by constructing five-membered chelate rings with one azo nitrogen and one carbonyl oxygen that the azo dye ligand coordinates to the metal ions as a neutral bidentate ligand.…”

N′-((E)-3,3-Diphenyl-2,3-Dihydro-1H-Inden-1-Ylidene)-2-((Z)-2-Oxoindolin-3-Ylidene)Hydrazine-1-Carbothiohydrazide Ligand and Its Complexes: Spectroscopic, Molecular Orbital, Molecular Docking, Structural Study and Antimicrobial Activity

“…The figures show that the chemical can take electrons from its surroundings and lower its energy (Figure 2). Quantum mechanical computation is built on atomic charge calculations [26,27]. With optimised geometry, charges population analysis was used to determine the overall atomic charge, and the results are displayed in the supplemental material (Supplementary Tables S1-S4).…”

Synthesis, structural elucidation, molecular modeling and antimicrobial studies of Mn(II), Co(II), Ni(II), and Cu(II) complexes containing NO donor bidentate Schiff base

“…In all complexes (1-4), the bands of O-H group disappeared during the complexation of metals with the ligand, which showed the removal of proton from hydroxyl (O-H) group and the subsequent coordination of metals with the oxygen of C-O moiety. In complexes 3 and 4, broad bands appeared within the range of 3447-3483 cm À1 are attributed to (O-H) vibrations of water molecules coordinated to metals, and the observation of new bands within the range of 883-862 cm Àl in these two complexes indicate coordination of Co(II) and Mn(II) with the H 2 O 50. While these bands were not observed in complexes 3 and 4, elemental analyses of complexes also confirmed the same findings.…”