Evaluation of the density functional theory properties of the natural compounds lactucin and lactucopicrin

Abstract

Density Functional Theory (DFT) applies electronic density calculations of the molecular system to indicate structural, electronic, and thermodynamic properties since this makes it possible to obtain precise results even when analyzing relatively large molecules, reducing computational costs. This work aimed to investigate the electronic properties of natural sesquiterpene lactone compounds (Lactucin and Lactucopicrin). However, calculations and correlations of electronic and functional properties were used with the aid of the Gaussian 09W software. Given this, the atoms of the B' and C' rings of lactucin proved to be more susceptible to nucleophilic attack, while the atoms of the A' ring proved to be more susceptible to electrophilic attack. In the case of lactucopicrin, the atoms of the A', B', and C' rings proved to be more susceptible to nucleophilic attack, while the hydroxyphenyl group substituted by acetaldehyde proved to be more susceptible to electrophilic attack. Given this, the study establishes an initial panorama of possible substitutions for new metabolite applications.