Cross-conjugated ferrocenyl derivative furan-2-yl-(ferrocenyl)methanone: synthesis, structural analysis, docking and antibacterial evaluation

Abstract

Novel bioactive cross-conjugated ferrocene-furanderivative furan-2-yl-(ferrocenyl)methanone was synthesized by Claisen–Schmidt condensation reaction method. The vibrational spectra were studied by DFT calculations, NBO and NPA analyses were carried out to analyze the effects of intramolecular charge transfer, conjugation and interactions on the stabilized geometries. The synthesized compound was evaluated for their antibacterial activity against Gram-positive (Staphylococcus aureus) and Gram-negative (Pseudomonas aeruginosa) bacteria by agar well disk diffusion method. Docking simulation has also been performed for the active site of pencicillin-binding protein3 from P. aeruginosa and S. aureus organisms.

Keywords:

• Cross-conjugation
• ferrocene
• furan
• molecular docking

Acknowledgments

One of the authors, A. R. Twinkle, greatly thanks, Dr. James C., who is working as an associate professor of physics in Scott Christian College, situated in a beautiful southern city of India, Nagercoil, for providing computational resources.