Investigations on the structural, vibrational, computational, and molecular docking studies on potential antidiabetic...

In the present study, the harmonic vibrational frequencies of Diosmetin(5, 7 dihydroxy-2(3-hydroxy-4 methoxyphenyl) chromen-4-one) have been investigated by both experimental (FTIR and FT-Raman) and theoretical (HF and DFT/B3LYP) method. The calculated harmonic vibrational frequencies were compared with experimental data. A detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The ¹ H, ¹³ C NMR chemical shifts and TD-DFT calculations of the molecule were calculated and compared with the available experimental observations. A study on the molecular electrostatic potential surface (MEP) of the compound was performed, and the electrophilic and nucleophilic reactive sites were identified. Furthermore, the inhibition effect of compound against aldose reductase enzyme has been analyzed by molecular docking method, and the results were compared with the standard drug. The docking study indicates that the investigated compound shows better inhibitory activity toward aldose reductase enzyme than the standard drug, and hence this study may be supportive in the field of drug discovery to design more potential antidiabetic agents.