Theoretical Study of Electronic Properties of few Variants of Gingerol, a Group of Biologically Active Compounds

Abstract

This work presents the first theoretical study of gingerol, an important biological extract from ginger oil, and its variants viz. 6-gingerol, 6-paradol, 6-shogaol, 8-gingerol, 10-gingerol and zingerone. Standard DFT calculations reveal some effect of side chains on properties such as optimized structures, electronic states, energy gaps, ionization potential, hardness, softness, electrophilicity and dipole moment. The predicted biological activity of the studied molecules are calculated also. The harmonic vibration frequencies and 1H-NMR data for the molecules have also been calculated. Finally, docking studies of gingerol and its variants with the human protein leukotriene A-4 hydrolase (PDB ID: 1HS6) show stable binding of the molecules with the latter.
Keywords: DFT, optimization, electronic properties, vibration frequency, 1H-NMR, Autodock, PASS