Deep learning-based drug screening for the discovery of potential therapeutic agents for Alzheimer's disease
Tong Wu, Ruimei Lin, Pengdi Cui, Jie Yong, Heshui Yu, Zheng Li
Abstract
-butylphenol and elemicin showed significant binding and inhibitory effects on AChE and MAO-A. Additionally, 13 compounds, including α-asarone, penetrated the blood-brain barrier (BBB), indicating potential brain target binding, and eight compounds enhanced microglial β-amyloid phagocytosis, aiding in clearing AD pathological substances. Our results demonstrate the effectiveness of deep learning models in developing AD therapies and provide a strong platform for AD drug discovery.
Topics & Concepts
ChemistryDrug discoveryDrugDiseaseComputational biologyPharmacologyInternal medicineBiochemistryBiologyMedicineComputational Drug Discovery MethodsAlzheimer's disease research and treatmentsCholinesterase and Neurodegenerative Diseases