Development of chimeric innate immune agonists as vaccine adjuvantsParadiso, Emiliano (Avtor) Jakopin, Žiga (Mentor) vaccine adjuvantsPRRsCD1dconjugatesα-GalCerThis data set comprises the research data collected during doctoral studies at the Faculty of Pharmacy, University of Ljubljana, between 2022 and 2026, underpinning the doctoral dissertation "Development of chimeric innate immune agonists as vaccine adjuvants". It covers the design, synthesis, analytical characterisation and biological evaluation of covalent conjugates of innate immune receptor agonists, namely NOD1, NOD2, TLR4, TLR7 and RIG-I, together with CD1d ligands and the parent compounds against which the conjugates were compared. The computational part comprises compound libraries as SMILES and prepared three-dimensional structures, receptor structures retrieved from the Protein Data Bank and prepared for calculation, and molecular docking results obtained with Schrödinger Glide. The synthetic and analytical part comprises 1H and 13C NMR spectra in raw and processed form, HPLC and UPLC chromatograms with the corresponding raw data folders, high-resolution mass spectra, and kinetic aqueous solubility measurements of selected final compounds with their external-standard calibration curves. The biological part contains raw readouts and their statistical treatment for receptor activity in HEK-Blue and HEK-Lucia reporter cell lines, cell viability by MTS assay, cytokine profiling of stimulated human peripheral blood mononuclear cells and their cytotoxicity against K562 cells, along with adjuvant activity assessed in a murine immunisation model using ovalbumin as model antigen and antigen-specific antibody titres as readout. The data are arranged by type of evaluation, and the compounds are labelled with the internal codes of the research group's synthesis log. The accompanying README file maps these codes onto the compounds reported in the associated published articles and describes the folder structure, the instruments used, the measurement conditions and the file formats in more detail. In this form the data allow reprocessing and verification of the published results, the linking of structural and physicochemical properties of the conjugates to their biological activity, and further use in the design of conjugated agonists and vaccine adjuvants.20262026-08-19 17:47:44Neznano185743slLjubljana (Slovenia), Zagreb (Croatia) / Ljubljana (Slovenija), Zagreb (Hrvaška)2022–2026