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.

Tandaric, Tana; Prah, Alja; Stare, Jernej; Mavri, Janez; Vianello, Robert

Tandaric, Tana; Prah, Alja; Stare, Jernej; Mavri, Janez; Vianello, Robert.

Affiliation

Tandaric T; Division of Organic Chemistry and Biochemistry, Ruder Boskovic Institute, Bijenicka Cesta 54, HR-10000 Zagreb, Croatia.
Prah A; Laboratory for Computational Biochemistry and Drug Design, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.
Stare J; Faculty of Pharmacy, University of Ljubljana, Askerceva Cesta 7, SI-1000 Ljubljana, Slovenia.
Mavri J; Laboratory for Computational Biochemistry and Drug Design, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.
Vianello R; Laboratory for Computational Biochemistry and Drug Design, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.

Int J Mol Sci ; 21(17)2020 Aug 26.

Article in En | MEDLINE | ID: mdl-32858935

Subject(s)

Indans/pharmacology; Monoamine Oxidase Inhibitors/pharmacology; Monoamine Oxidase/metabolism; Selegiline/pharmacology; Catalytic Domain/drug effects; Computer Simulation; Energy Transfer; Flavin-Adenine Dinucleotide/metabolism; Humans; Indans/chemistry; Models, Molecular; Molecular Structure; Monoamine Oxidase/chemistry; Monoamine Oxidase Inhibitors/chemistry; Protein Conformation; Selegiline/chemistry

Key words

antiparkinsonian drugs; flavoenzymes; hydride transfer; irreversible inhibition; monoamine oxidase; neurodegeneration

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Full text: 1 Database: MEDLINE Main subject: Selegiline / Indans / Monoamine Oxidase / Monoamine Oxidase Inhibitors Type of study: Guideline / Prognostic_studies Limits: Humans Language: En Year: 2020 Type: Article

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