Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl­propen-1-one by the density functional theory

ABSTRACT

The complete geometrical parameters of the synthesised compound (E)-1-Ferrocenyl-3-phenyl­propen-1-one were calculated by the Density Functional Theory method. The Fourier-transform infrared spectra and Fourier-transform -Raman spectra of (E)-1-Ferrocenyl-3-phenyl­propen-1-one molecule were analysed by comparing the experimental results with the theoretical calculations. Natural bond orbital analysis analyses the intramolecular contacts of (E)-1-Ferrocenyl-3-phenyl­propen-1-one molecule. Ultraviolet–visible spectra of the (E)-1-Ferrocenyl-3-phenyl­propen-1-one molecule have been recorded, and the electronic properties have been computed with the time-dependent density functional theory method. The chemical reactive sites have been revealed by the Fukui function and molecular electrostatic potential analysis. Docking studies were performed for (E)-1-Ferrocenyl-3-phenyl­propen-1-one molecule using the molecular docking software with four topoisomerasesfrom Protein Data Bank. In vitro antibacterial assay showed inhibitive growth of (E)-1-Ferrocenyl-3-phenyl­propen-1-one molecule against bacterial pathogens staphylococcus aureus and pseudomonas aeruginosa.

KEYWORDS:

• Synthesis
• molecular structure
• density functional theory
• natural bond orbital analysis
• molecular docking analysis

Disclosure statement

No potential conflict of interest was reported by the author(s).