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To address the challenges in AD drug development, especially those targeting A\u03b2, this study uses deep learning and a pharmacological approach to elucidate the potential of pyrroloquinoline quinone (PQQ) as a neuroprotective agent for AD. Using deep learning for a comprehensive molecular dataset, blood\u2013brain barrier (BBB) permeability is predicted and the anti\u2010inflammatory and antioxidative properties of compounds are evaluated. PQQ, identified in the Mediterranean\u2010DASH intervention for a diet that delays neurodegeneration, shows notable BBB permeability and low toxicity. In vivo tests conducted on an A\u03b2\u2081\u208b\u2084\u2082\u2010induced AD mouse model verify the effectiveness of PQQ in reducing cognitive deficits. PQQ modulates genes vital for synapse and anti\u2010neuronal death, reduces reactive oxygen species production, and influences the SIRT1 and CREB pathways, suggesting key molecular mechanisms underlying its neuroprotective effects. 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