Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modeling
Pharmacophoric space of 115 (HER2/ErbB2) inhibitors was explored. Two pharmacophore models, Hypo4/15 and Hypo9/12, illustrated the best performance. In silico screening of NCI and DrugBank databases identified 80 potential HER2 inhibitors. 4 of investigated hits selectively inhibited the growth of SKOV3 ovarian cells with IC50<5?M.
human epidermal growth factor receptor-2 (her2) pharmacophore modeling in silico screening quantitative structureactivity relationship (qsar)