Computational Study of Carvacrol and Thymol: A Comparative Insight

Carvacrol (CV) and thymol (TY) are liquid phenolic monoterpenoids present in the essential oils of someplants and have a wide range of biological activities. The DFT computational data indicate that CV is softer thanTY, therefore it’s an appropriate ligand for the reaction with the nitrogen bases of DNA or amino acids of proteinsand enzymes.

کلیدواژه ها:

Carvacrol ، Thymol ، Density Functional Theory (DFT)