Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations
Yassir Boulaamane, Kailash Jangid, Mohammed Réda Britel, Amal Maurady
Topics & Concepts
PharmacophorechEMBLQuantitative structure–activity relationshipMolecular dynamicsChemistryIn silicoDrug discoveryMolecular modelChemical spaceMolecular descriptorComputational biologyCombinatorial chemistryStereochemistryComputational chemistryBiochemistryBiologyGeneComputational Drug Discovery MethodsParkinson's Disease Mechanisms and TreatmentsMicrobial Metabolism and Applications