Machine learning-based screening of MCF-7 human breast cancer cells and molecular docking analysis of essential oils from Ocimum basilicum against breast cancer

•Essential oils from Ocimum basilicum were selected as a test dataset for machine learning algorithm-based model to discover the cytotoxic activity of natural products on the breast cancer cell line MCF-7.•Alpha-pinene, trans-beta-ocimene, estragole, alpha-cubebene, gamma-muurolene, delta-cadinol, gamma-cadinene, and beta-ocimene exhibited cytotoxic activity against MCF-7.•The anticancer mechanisms of these essential oils were analyzed using molecular docking simulation based on two protein targets, BRCA1 and BRCA2.•Ocimum basilicum and its oils can potentially be utilized as a novel treatment for breast cancer.