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On the basicity of organic bases in different media
The basicities of simple organic bases–aliphatic and aromatic amines, amidines,
phosphazenes, as well as saturated and unsaturated nitrogen heterocycles–are examined …
phosphazenes, as well as saturated and unsaturated nitrogen heterocycles–are examined …
Computational electrochemistry: prediction of liquid-phase reduction potentials
This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …
Dopamine autoxidation is controlled by acidic pH
N Umek, B Geršak, N Vintar, M Šoštarič… - Frontiers in molecular …, 2018 - frontiersin.org
We studied the reaction mechanism of dopamine autoxidation using quantum chemical
methods. Unlike other biogenic amines important in the central nervous system, dopamine …
methods. Unlike other biogenic amines important in the central nervous system, dopamine …
How monoamine oxidase A decomposes serotonin: an empirical valence bond simulation of the reactive step
The enzyme-catalyzed degradation of the biogenic amine serotonin is an essential
regulatory mechanism of its level in the human organism. In particular, monoamine oxidase …
regulatory mechanism of its level in the human organism. In particular, monoamine oxidase …
B3O3 monolayer with dual application in sensing of COVID-19 biomarkers and drug delivery for treatment purposes: A periodic DFT study
The present research provides a theoretical investigation on applying pristine B 3 O 3
nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 …
nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 …
Computational insight into the mechanism of the irreversible inhibition of monoamine oxidase enzymes by the antiparkinsonian propargylamine inhibitors rasagiline …
Monoamine oxidases (MAOs) are flavin adenine dinucleotide containing flavoenzymes that
catalyze the degradation of a range of brain neurotransmitters, whose imbalance is …
catalyze the degradation of a range of brain neurotransmitters, whose imbalance is …
How are biogenic amines metabolized by monoamine oxidases?
Monoamine oxidases (MAOs) are flavoenzymes important in regulating amine
neurotransmitter levels and are the central pharmacological targets in treating depression …
neurotransmitter levels and are the central pharmacological targets in treating depression …
Using Atomic Charges to Describe the pKa of Carboxylic Acids
In this study, we present an accurate protocol for the fast prediction of p K a's of carboxylic
acids based on the linear relationship between computed atomic charges of the anionic form …
acids based on the linear relationship between computed atomic charges of the anionic form …
Reaction mechanism of monoamine oxidase from QM/MM calculations
The flavoenzyme monoamine oxidase (MAO) is essential for the enzymatic decomposition of
neurotransmitters. While it is commonly accepted that the rate limiting step of the reaction is …
neurotransmitters. While it is commonly accepted that the rate limiting step of the reaction is …
Substituted 4, 5′-bithiazoles as catalytic inhibitors of human DNA topoisomerase IIα
K Bergant Loboda, M Janežič… - Journal of chemical …, 2020 - ACS Publications
Human type II topoisomerases, molecular motors that alter the DNA topology, are a major
target of modern chemotherapy. Groups of catalytic inhibitors represent a new approach to …
target of modern chemotherapy. Groups of catalytic inhibitors represent a new approach to …