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Browsing by Subject "molecular modeling"

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6-methyluracil derivatives as bifunctional acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

Semenov V.; Zueva I.; Mukhamedyarov M.; Lushchekina S.; Kharlamova A.; Petukhova E.; Mikhailov A.; Podyachev S.; Saifina L.; Petrov K.; Minnekhanova O.; Zobov V.; Nikolsky E.; Masson P.; Reznik V. (2015)

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Novel 6-methyluracil derivatives with ω-(substituted benzylethylamino)alkyl chains at the nitrogen atoms of the pyrimidine ring were designed and synthesized. The numbers ...
Development of "structure-property" models in nucleophilic substitution reactions involving azides

Nugmanov R.; Madzhidov T.; Khaliullina G.; Baskin I.; Antipin I.; Varnek A. (2014)

© 2014 Pleiades Publishing, Ltd. This paper reports a predictive model for the rate constant of the bimolecular nucleophilic substitution involving the azide moiety. It predicts reaction rate constants in different solvents, ...
Molecular polymorphism of human enzymes as the basis of individual sensitivity to drugs. Supercomputer-assisted modeling as a tool for analysis of structural changes and enzymatic activity of proteins

Varfolomeev S.; Lushchekina S.; Nemukhin A.; Kulakova A.; Kots E.; Makhaeva G.; Delacour H.; Lockridge O.; Masson P. (2016)

© 2016, Springer Science+Business Media New York.The nature of individual sensitivity to drugs associated with molecular polymorphism of human enzymes is discussed. The influence of molecular polymorphism on the activity ...
On Complex Formation between 5-Fluorouracil and β-Cyclodextrin in Solution and in the Solid State: IR Markers and Detection of Short-Lived Complexes by Diffusion NMR

Melnikova D.L.; Badrieva Z.F.; Kostin M.A.; Maller C.; Stas M.; Buczek A.; Broda M.A.; Kupka T.; Kelterer A.M.; Tolstoy P.M.; Skirda V.D. (2020)

In this work, the nuclear magnetic resonance (NMR) and IR spectroscopic markers of the complexation between 5-fluorouracil (5-FU) and β-cyclodextrin (β-CD) in solid state and in aqueous solution are investigated. In the ...

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Browsing by Subject "molecular modeling"

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