Experimental and quantum chemical studies on the structure and vibrational spectra of cearoin (a neoflavonoid)

In the present investigation, the natural product cearoin is studied by both experimental and theoretical methods. It is classified as a family of neoflavonoid and is widely used as a local anti-inflammatory, antibiotic, and antiallergic substance. To obtain detailed information about the discussed molecule, a number of experiments have been performed by various techniques including infrared, Raman, and ultraviolet–visible spectroscopy. Quantum chemical calculations were also performed for a clear interpretation and analysis of the results. HOMO–LUMO energy band gap gives a valuable understanding of the reactivity and some of the structural and physical properties of the theme molecule. Molecular electrostatic potential surface, global and local reactivity descriptors are used to study the chemical reactivity of the molecule. Natural bond orbital analysis is followed to figure out the stability of the molecule arising from hyperconjugative interactions and charge delocalization. As cearoin is utilized as an antibiotic material, molecular docking simulations have also been done on bacterial proteins to investigate the ligand–protein interaction.