Electron Density Study Of The Anti-Alzheimer’s Disease Drug Donepezil From Conventional X-Ray Data And Invariom Database Application

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of transepoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us to predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.

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Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing

Shi

Stewart

Sobolev

et al. 2017

J of Physical Organic Chem

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Experimental and experimental-theoretical topological characteristics of the electron density distribution in the crystal of NCN-(2-pyridinecarbonitrile)-(3,6-di-tert-butylcatecholato)triphenylantimony(v)

et al. 2019

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Synthesis, structures, thermal behavior and vapour pressures of new strontium and barium β-diketonate complexes [M(t-BuCOCHCOCF3)2(18-crown-6)] and [M(t-BuCOCHCOC3F7)2(18-crown-6)] (M = Sr, Ba)

et al. 2020

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Electron Density Study Of The Anti-Alzheimer’s Disease Drug Donepezil From Conventional X-Ray Data And Invariom Database Application

Cited by 8 publications

References 23 publications

Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing

Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing

Experimental and experimental-theoretical topological characteristics of the electron density distribution in the crystal of NCN-(2-pyridinecarbonitrile)-(3,6-di-tert-butylcatecholato)triphenylantimony(v)

Synthesis, structures, thermal behavior and vapour pressures of new strontium and barium β-diketonate complexes [M(t-BuCOCHCOCF3)2(18-crown-6)] and [M(t-BuCOCHCOC3F7)2(18-crown-6)] (M = Sr, Ba)

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