Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl­propen-1-one by the density functional theory. Issue 5 (24th March 2022)

• Record Type: Journal Article
• Authors: Amalanathan, M.; Michael Mary, M. Sony; Beatrice, M. Latha; Delphine, S. Mary; Robert, H. Marshan; Twinkle, A. R.; Ratkovic, Zoran; Samson, Y.
• Is Part Of: Molecular simulation. Volume 48:Issue 5(2022)
• Page Start: 387
• Page End: 402
• Publication Date: 2022-03-24
• Subjects: Synthesis -- molecular structure -- density functional theory -- natural bond orbital analysis -- molecular docking analysis; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2021.2016743
• Languages: English
• ISSNs: 0892-7022

Abstract

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 .