Identifying Possible AChE Inhibitors from Drug-like Molecules via Machine Learning and Experimental Studies
Trung Hai Nguyen, Phuong‐Thao Tran, Ngoc Quynh Anh Pham, Van-Hai Hoang, Đinh Minh Hiệp, Sơn Tùng Ngô
Abstract
of two compounds is significantly lower than that of galantamine (2.10 μM). The predicted log(BB) suggests that the compounds may be able to traverse the blood-brain barrier. A good agreement between computational and experimental studies was observed, indicating that the hybrid approach can enhance AD therapy.
Topics & Concepts
AcetylcholinesteraseAchéMolecular dynamicsIC50Docking (animal)ChemistryKetoneEnzymeDrug discoveryStereochemistryIn vitroBiochemistryPharmacologyCombinatorial chemistryComputational chemistryBiologyMedicineOrganic chemistryNursingComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesEnzyme function and inhibition