Pyrazolines as potential anti-Alzheimer's agents: DFT, molecular docking, enzyme inhibition and pharmacokinetic studies
Valkiria Machado, Arthur Ribeiro Cenci, Kerolain Faoro Teixeira, Larissa Sens, Tiago Tizziani, Ricardo José Nunes, Leonardo L. G. Ferreira, Rosendo Augusto Yunes, Louis P. Sandjo, Adriano D. Andricopulo, Aldo Sena de Oliveira
Abstract
value of 58 nM. Molecular docking studies revealed two important π-π interactions with residues Trp 286 and Tyr 341. A correlation between the HOMO-1 surface and AChE inhibition was observed. ADMET assays demonstrated a good profile for compound 2B. From the abovementioned findings, a new avenue of compound 2B analogues could be explored to develop anti-AD agents.
Topics & Concepts
AcetylcholinesterasePyrazolineDocking (animal)In silicoChemistryEnzymeIC50AchéStereochemistryActive sitePharmacologyBiochemistryIn vitroCombinatorial chemistryBiologyMedicineOrganic chemistryNursingGeneComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesSynthesis and biological activity