Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
R. Djebaïli, Samir Kenouche, Ismail Daoud, Nadjib Melkemi, Ahlem Belkadi, Fouzia Mesli
Topics & Concepts
Quantitative structure–activity relationshipChemistryIn silicoAllosteric regulationGABAA receptorMolecular dynamicsDocking (animal)BenzodiazepinePharmacokineticsDrugMolecular descriptorPharmacologyStereochemistryComputational biologyComputational chemistryReceptorBiochemistryBiologyGeneMedicineNursingComputational Drug Discovery MethodsNeuroscience and Neuropharmacology ResearchPharmacological Receptor Mechanisms and Effects