Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
Abbreviations
AD | Alzheimer’s disease |
DFT | density functional theory |
EVB | empirical valence bond |
FAD | flavin adenin dinucleotide |
FEP | free energy perturbation |
LRF | local reaction field |
MAO | monoamine oxidase |
MM-GBSA | molecular mechanics-generalized Born and surface area |
PD | Parkinson’s disease |
QM | quantum mechanics |
QM/MM | quantum mechanics/molecular mechanics |
RAS | rasagiline |
SEL | selegiline |
US | umbrella sampling |
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Inhibitor | Reactant Complex | Transition State | Intermediate | Hij | α0 |
---|---|---|---|---|---|
Rasagiline | 0.0 | 30.60 | 19.18 | 44.34 | 106.7 |
Selegiline | 0.0 | 31.11 | 17.29 | 43.59 | 80.40 |
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Tandarić, T.; Prah, A.; Stare, J.; Mavri, J.; Vianello, R. Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study. Int. J. Mol. Sci. 2020, 21, 6151. https://doi.org/10.3390/ijms21176151
Tandarić T, Prah A, Stare J, Mavri J, Vianello R. Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study. International Journal of Molecular Sciences. 2020; 21(17):6151. https://doi.org/10.3390/ijms21176151
Chicago/Turabian StyleTandarić, Tana, Alja Prah, Jernej Stare, Janez Mavri, and Robert Vianello. 2020. "Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study" International Journal of Molecular Sciences 21, no. 17: 6151. https://doi.org/10.3390/ijms21176151