Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations

Granzyme A (GZMA) is a trypsin-like serine protease expressed in cytotoxic lymphocytes that cleaves gasdermin B (GSDMB) to release a pore-forming N-terminal fragment, thereby inducing pyroptosis, a lytic and pro-inflammatory form of programmed cell death. This pathway has been implicated in immune