Probing the vibrational spectroscopic properties and binding mechanism of anti-influenza agent Liquiritin using experimental and computational studies

Abstract

Liquiritin is an anti-viral agent of H1N1 and H3N2 influenza A virus which was reported to inhibit H1N1 and H3N2 NA enzyme with IC50 value of 82.3 and > 100 μM, respectively. The ground state optimized geometry was carried out for Liquiritin molecule through DFT method. The experimental vibrational (FT-IR and FT-Raman) and electronic (UV–Vis) spectral information were analysed and compared with theoretical data. The MEP and Fukui functions were determined for Liquiritin to analyse the electrophilic and nucleophilic attack of the molecule. The NBO and HOMO–LUMO were concluded for Liquiritin to investigate the chemical reactivity and kinetic stability. The druglikeness and ADMET predictions were analysed for Liquiritin, and it confirms the Lipinski’s rule of five. Liquiritin fits very well in the active site cavity of H1N1 and H3N2 NA enzyme with binding energies of − 6.36 and − 5.87 kcal mol−1 and inhibition constants (21.76 and 49.98 ki UM micromol), respectively, through docking study. Consequently, the molecule reveals good biological behaviour in nature and it can act as a probable drug candidate for H1N1 and H3N2 viral influenza.