Cheng, Zhi-Qiang published the artcileMolecular-docking-guided design and synthesis of new IAA-tacrine hybrids as multifunctional AChE/BChE inhibitors, Product Details of C4H11NO2, the main research area is indoleacetic acid tacrine synthesis antiAlzheimer pharmacokinetics acetylcholinesterase butyrylcholinesterase; Alzheimer’s disease; Dual AChE/BChE inhibitor; IAA-tacrine hybrids; Molecular docking; Neural network electrical activity.
A series of new indole-3-acetic acid (IAA)-tacrine hybrids as dual acetylcholinesterase (AChE)/butyrylcholinesterase (BChE) inhibitors were designed and prepared based on the mol. docking mode of AChE with an IAA derivative (1a), a moderate AChE inhibitor identified by screening our compound library for anti-Alzheimer’s disease (AD) drug leads. The enzyme assay results revealed that some hybrids, e.g. 5d and 5e, displayed potent dual in vitro inhibitory activities against AChE/BChE with IC50 values in low nanomolar range. Mol. modeling studies in tandem with kinetic anal. suggest that these hybrids target both catalytic active site and peripheral anionic site of cholinesterase (ChE). Mol. dynamic simulations and Mol. Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) calculations indicate that 5e has more potent binding affinity than hit 1a, which may explain the stronger inhibitory effect of 5e on AChE. Furthermore, their predicted pharmacokinetic properties and in vitro influences on mouse brain neural network elec. activity were discussed. Taken together, compound 5e can be highlighted as a lead compound worthy of further optimization for designing new anti-AD drugs.
Bioorganic Chemistry published new progress about Alzheimer disease. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Product Details of C4H11NO2.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts