Design, synthesis, and cytotoxicity of ibuprofen-appended benzoxazole analogues against human breast adenocarcinoma.

A library of novel ibuprofen-appended benzoxazole analogues (7a-l) was synthesized a series of nitration, reduction, and condensation-cyclization reactions and screened for their anticancer activity against human breast cancer MCF-7 and MDA-MB-231 cell lines using as a standard reference. Compounds 7h and 7j displayed outstanding activity against the MCF-7 cell line with an IC value of 8.92 ± 0.91 μM and 9.14 ± 8.22 μM, respectively, compared to the IC value of 9.29 ± 1.02 μM. Compound 7h also exhibited outstanding activity against the MDA-MB-231 cell line with an IC value of 7.54 ± 0.95 μM compared to the IC value of 7.68 ± 5.36 μM. Compounds 7h, 7i, 7j, and 7g showed identical morphological changes to those showed by . The molecular docking study against ERα unveiled their best docking scores and binding interactions in agreement to experimental results. Pharmacokinetics prediction envisaged their drug-like properties suitable for therapeutic applications.