DFT Calculations and Docking Study on Sesquiterpene Lactones: Inhibition of Aromatase

For guiding the modification of the lead compound, the DFT (density functional theory) method, with the basis set 6- 31G*, was employed to calculate the molecular geometries and electronic structures of sesquiterpene lactones as aromatase inhibitors. According to the correlation analysis, ELUMO (energy of lowest unoccupied molecular orbital) had positive impact on the inhibition activity. Quantitative structure-activity relationship model based on stepwise multiple binomial regression was established. Docking between sesquiterpene lactones and human aromatase was simulated. The pharmacophore analysis results of the docking complex showed that the external double bond of compound 1 (10-epi-8-deoxycumambrin B) is not the pharmacophore and could be modified to eliminate the cytotoxicity of the molecule.