Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease
Khalil El Khatabi, Reda El-Mernissi, Ilham Aanouz, Mohammed Aziz Ajana, Tahar Lakhlifi, Abbas Khan, Dong‐Qing Wei, Mohammed Bouachrıne
Topics & Concepts
AcetylcholinesteraseQuantitative structure–activity relationshipDocking (animal)ChemistryMolecular dynamicsAcetylcholinesterase inhibitorComputational biologyMolecular mechanicsRational designDrug discoveryStereochemistryEnzymeComputational chemistryBiochemistryBiologyMedicineNanotechnologyMaterials scienceNursingComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesSynthesis and biological activity