Replication data for "Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents"

This dataset contains the replication data for the study "Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents", covering computational, synthetic, photochemical, biochemical, and in vivo experimental data generated between 2020 and 2026. The computational data includes molecular docking (GOLD), molecular dynamics simulations (AMBER), MM-PBSA binding free energies, and TD-DFT calculations (Gaussian) for seven photocoxib (PC1–PC7) analogues derived from celecoxib by azologization. Synthetic and characterization data comprise raw and processed Bruker NMR spectra (1H, 13C, COSY, HSQC, HMBC, NOESY), IR spectra, and high-resolution mass spectrometry (HRMS) reports for the three synthesized candidates (PC4, PC5, PC6). Photochemical data include UV-vis absorption spectra, photoisomerization quantum yields, thermal half-lives, fatigue resistance profiles, and glutathione stability assays documenting the reversible trans–cis photoswitching behavior of the compounds under UV (365 nm) and visible light (405 or 445 nm). Biochemical and cell biology data encompass fluorometric COX-1 and COX-2 enzyme inhibition assays, ELISA-based prostaglandin E2 (PGE2) production measurements in J774 murine macrophage cultures, and MTT cell viability assays comparing trans and cis isomers. In vivo data consist of Sudan Black-stained fluorescence microscopy images and leukocyte count spreadsheets from a zebrafish tailfin amputation model of acute inflammation, organized across multiple treatment conditions and experimental batches. Data are provided in ten file formats including .pdb, .inpcrd/.prmtop, .fid (Bruker NMR), .dat/.log, .xlsx, .tif, .jpg, and .pdf.