Structure‐Based Approaches for the Prediction of Alzheimer's Disease Inhibitors: Comparative Interactions Analysis, Pharmacophore Modeling and Molecular Dynamics Simulations
Enfale Zerroug, Salah Belaıdı, Samir Chtita, Ghada Omar Tuffaha, Faizan Abul Qais, Mateusz Kciuk, Amit Dubey, Mutasem O. Taha · ChemistrySelect · 2024
Abstract Due to its significant role in neurodegeneration, Cyclin‐dependent kinase 5 (CDK5) has emerged as a potential target for addressing neuropathological disorders, including Alzheimer's disease (AD). The application of CDK5 inhibitors has demonstrated promise in the treatment of AD. This prompted us to model this interesting target using a computational workflow named Docking‐based Comparative Intermolecular Contacts Analysis (dbCICA). Approaches including 3D‐QSAR, genetic algorithm, and pharmacophore modeling were employed to discover new CDK inhibitors.