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This study aimed to analyze the cytotoxic and apoptotic effects of isoxazoline derivatives with monoterpene scaffold  9a–e  in HT-1080 fibrosarcoma, MCF-7, and MDA-MB-231 breast carcinoma, and A-549 lung carcinoma. The cytotoxic effects data revealed that compounds 9a-e generally induced significant cell growth inhibition in all cell lines, with IC 50  ranging from 10 to 30 µM. However, for compounds  9c  and  9e , the IC 50  reached a value of 100 µM in HT-1080 cells. Compounds  9a ,  9b,  and  9d  could induce apoptosis in HT-1080 cells as demonstrated by Annexin-V labeling and Caspase-3/7 activity. The apoptotic effect was accompanied by cell cycle arrest in the S phase. Molecular docking and molecular dynamics confirmed the empirical assay results and confirmed the stability of the complex with the inhibition of the anti-apoptotic protein, leading to cancer cell death. Overall, these data suggest that the proposed isoxazoline derivatives may be potential candidates for further investigation to evaluate their efficacy and optimal use in cancer treatment. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Cytotoxic and apoptotic effects of some (R)-carvone-isoxazoline derivatives on human fibrosarcoma and carcinoma cells: experimental evaluation for cytotoxicity, molecular docking and molecular dynamics studies