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QM/MM calculations Enzymesubstrate complexes were generated through molecular docking using the GOLD software 76 (ChemScore fitness function) on the crystal structure of PtGSTF8 preserving crystallographic Na + ions and flav-3-on-4-ol coordinates optimized at the B3LYP/6-31 G(d) quantum mechanical level (see below for details)

M1 macrophages, typically activated by IFN-, are characterized by the production of IL-1, TNF-, IL-6, and iNOS, and are closely associated with synovial inflammation and tissue destruction (106)

Upon cell death, hepatocytes release DAMPs, the degradation products of endogenous subcellular structures and proteins that recruit and activate Kupffer cells, thereby initiating and progressing inflammatory liver disease (148)

The HDAC-mediated luminescent signal is persistent, with a half-life of greater than 3 hours, making the protocol amenable to automation in high-throughput formats and compatible with luminometers without injectors and allowing batch processing of multiwell plates