Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer.

ABSTRACT: Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian traditional practice of medicine. Withanolides are steroidal lactones (highly oxygenated C-28 phytochemicals) and have been reported to exhibit immunomodulatory, anticancer and other activities. In the present study, a quantitative structure activity relationship (QSAR) model was developed by a forward stepwise multiple linear regression method to predict the activity of withanolide analogs against human breast cancer. The most effective QSAR model for anticancer activity against the SK-Br-3 cell showed the best correlation with activity (r²=0.93 and rCV²

SUBMITTER: Yadav DK 

PROVIDER: S-EPMC5491705 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature