Title : Structure-based design and smart formulation of stimuli-responsive nanocarriers: Bridging computational docking with advanced drug delivery for targeted therapeutics
Abstract:
Oxazolone derivatives have gained significant attention due to their wide spectrum of biological activities, particularly anticancer potential. Breast cancer remains a leading cause of mortality among women, highlighting the need for novel therapeutic agents. In this study, 36 derivatives of 2 phenyl-1,3-oxazol-5-one were designed as potential PARP-1 inhibitors. Molecular docking against PARP-1 (PDB ID: 4UND) showed that several compounds exhibited favorable binding affinities, with strong hydrogen bonding and hydrophobic interactions comparable to standard drugs such as niraparib, veliparib, and olaparib. Three top-ranking derivatives (OV1, OV2, and OI30) were synthesized using an efficient microwave-assisted method. Structural confirmation was achieved by FT-IR, ¹H-NMR, and mass spectrometry. Biological evaluation using the MTT assay demonstrated dose-dependent cytotoxicity, with certain derivatives showing moderate to potent activity against breast cancer cells.
