Aromatase inhibitory activity of 1,4-naphthoquinone derivatives and QSAR study.

ABSTRACT: A series of 2-amino(chloro)-3-chloro-1,4-naphthoquinone derivatives (1-11) were investigated for their aromatase inhibitory activities. 1,4-Naphthoquinones 1 and 4 were found to be the most potent compounds affording IC₅₀ values 5.2 times lower than the reference drug, ketoconazole. A quantitative structure-activity relationship (QSAR) model provided good predictive performance (R²_CV = 0.9783 and RMSE_CV = 0.0748) and indicated mass (Mor04m and H8m), electronegativity (Mor08e), van der Waals volume (G1v) and structural information content index (SIC2) descriptors as key descriptors governing the activity. To investigate the effects of structural modifications on aromatase inhibitory activity, the mo

SUBMITTER: Prachayasittikul V 

PROVIDER: S-EPMC5547393 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature