Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors
Panthip Tue-ngeun, Waleepan Rakitikul, Natechanok Thinkumrob, Supa Hannongbua, Wijitra Meelua, Jitrayut Jitonnom
Topics & Concepts
ADMEAcetylcholinesteraseONIOMChemistryIn silicoDocking (animal)Active siteStereochemistryAchéProtein Data Bank (RCSB PDB)Molecular mechanicsSteric effectsPharmacologyEnzymeComputational chemistryBiochemistryMolecular dynamicsIn vitroBiologyMedicineCatalysisNursingGeneCholinesterase and Neurodegenerative DiseasesComputational Drug Discovery MethodsSynthesis and biological activity