Spectroscopic (FT-IR, FT-Raman, UV–Vis), quantum chemical calculation and molecular docking evaluation of liquiritigenin: an influenza A (H1N1) neuraminidase inhibitor

摘要: The vibrational spectroscopic analysis of anti-influenza agent liquiritigenin (LGN) was performed using Fourier-transform infrared (FT-IR) and Raman (FT-Raman) spectra. experimental values the LGN molecule compared with frequencies obtained from quantum chemical calculations density functional theory (DFT) method employing 6-31G, 6-31G(d,p) 6-311G(d,p) basis sets scaled frequency, these are in good agreement computational one. time-dependent employed to compute HOMO–LUMO energy gap their differences were transitions UV-absorption reactivity selectivity analyzed parameters such as molecular electrostatic potential, global descriptors, Fukui functions natural bond orbitals. orbital contributions considered total, partial overlap population states. suitability a drug candidate for human intake can be evaluated by absorption, distribution, metabolism, excretion toxicity (ADMET) properties. likeness properties confirmed Lipinski’s rule five ADMET properties, respectively. exhibits bioactive score less toxicity. A docking carried out influenza neuraminidase enzyme, results show that has lowest binding affinity inhibition constant when present active site.