<i>In Silico</i>-Guided Rational Drug Design and Semi-synthesis of C(2)-Functionalized Huperzine A Derivatives as Acetylcholinesterase Inhibitors
Shisanupong Anukanon, Pornkanok Pongpamorn, Wareepat Tiyabhorn, Jaruwan Chatwichien, Worawat Niwetmarin, Richard B. Sessions, Somsak Ruchirawat, Nopporn Thasana
Abstract
BChE (selectivity index = 3633). Notably, this work showed a case of which computational analysis could be utilized as a tool to rationally screen and design promising drug molecules, getting rid of impotent molecules before going more deeply on labor-intensive and time-consuming drug discovery and development processes.
Topics & Concepts
Huperzine AAcetylcholinesteraseChemistryIn silicoStereochemistryAlkaloidIC50Docking (animal)SelectivityEnzymeBiochemistryIn vitroMedicineCatalysisGeneNursingCholinesterase and Neurodegenerative DiseasesComputational Drug Discovery Methods