The present study describes the spectroscopic characteristics like IR and Raman active vibrations, (1H, 13C) nuclear magnetic resonance (NMR) chemical shifts and UV-Visible spectra of the molecular geometry obtained using quantum chemistry calculations based on
density functional theory approach via B3LYP hybrid functional at 6-31 + G(d, p) basis set of title bioactive natural compound. The calculated highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap in titled compound is –0.14327 eV which is reasonably
small and may be the prime reason for its bioactivity. Theoretical IR active vibration spectra show the maximum peak at 1146 cm–1. The maximum absorption in UV-Vis spectrum has been observed to be occurred at 329 nm. The biological activity has also been examined through virtual
screening using molecular docking approach. The calculated spectroscopic characteristics are well aligned with their experi- mental counterparts. The obtained docking score predicts the title molecule to be a good naturally occurring anti diabetic agent. The outcomes of our investigation would
be useful for deriving the structural analog of the title molecule for developing an efficient naturopathic anti diabetic drug agent with less side effects.
Prediction of vibrational spectroscopic characteristics of bioactive natural product using density functional theory
