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- W2002052963 abstract "Evidence suggests that in order to prevent Alzheimer's disease (AD) progression one has to develop novel agents to target multiple AD pathways as disease-modifying agents. We are developing fused heterocyclic ring systems to target the cholinergic, metal and oxidative stress mediated neurotoxicity. Structure activity data for a library of novel heterocyclic molecules and their potential as disease-modifying agents will be presented. Computational/molecular modeling studies: The structure-based design (SBD) module is used to design novel fused ring systems and the ligand-enzyme binding interactions with monomeric human acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes are investigated. Synthetic Organic Chemistry: Currently, a synthetic protocol has been developed to prepare acridine derivatives. The synthesis involved reduction of nitro-substituted-benzoic acid derivatives to aminobenzoic acid derivatives which was reacted with cyclohexanone in presence of phosphorous oxychloride to obtain 9-chloro-substituted tetrahydroacridine intermediate which was further reacted with various peripheral anionic site and antioxidant pharmacophores to afford target molecules possessing varying steric and electronic properties Cholinesterase inhibition assay: Compounds are screened for inhibition of mammalian AChE and BuChE. The concentrations of the test compounds causing 50% inhibition (IC50, μM) are calculated.Metal chelation and antioxidant property evaluation: Metal-chelation ability is evaluated using UV spectroscopy whereas antioxidant properties are evaluated using oxygen radical absorbance capacity assay (ORAC-FL). We have synthesized compounds that were characterized via analytical techniques including nuclear magnetic spectroscopy and mass spectrometry. Purity of the compounds is assessed by HPLC analysis. Anticipated results will include a library of acridine derivatives varying in chemical and physical properties. Molecular modeling studies have indicated the central fused acridine ring undergoes favourable interactions within the catalytic site of AChE enzyme. Preliminary data on their ability to inhibit both AChE and BuChEs, their ability to chelate metals and antioxidant properties along with detailed enzyme-ligand binding investigations will be discussed." @default.
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- W2002052963 date "2012-07-01" @default.
- W2002052963 modified "2023-09-28" @default.
- W2002052963 title "P3-357: Design, synthesis, and biological evaluation of novel fused-ring systems to treat Alzheimer's disease" @default.
- W2002052963 doi "https://doi.org/10.1016/j.jalz.2012.05.1582" @default.
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