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Computational insights into β-carboline inhibition of monoamine oxidase A [Elektronski vir]Prah, Alja ...Monoamine oxidases (MAOs) are an important group of enzymes involved in the degradation of neurotransmitters and their imbalanced mode of action may lead to the development of various ... neuropsychiatric or neurodegenerative disorders. In this work, we report the results of an in-depth computational study in which we performed a static and a dynamic analysis of a series of substituted β-carboline natural products, found mainly in roasted coffee and tobacco smoke, that bind to the active site of the MAO‑A isoform. By applying molecular docking in conjunction with structure-based pharmacophores and molecular dynamics simulations coupled with dynamic pharmacophores, we extensively investigated the geometric aspects of MAO-A binding. To gain insight into the energetics of binding, we used the linear interaction energy (LIE) method and determined the key anchors that allow productive β-carboline binding to MAO-A. The results presented herein could be applied in the rational structure-based design and optimization of β-carbolines towards preclinical candidates that would target the MAO-A enzyme and would be applicable especially in the treatment of mental disorders such as depression.Source: Molecules [Elektronski vir]. - ISSN 1420-3049 (Vol. 27, iss. 19, art. 6711, 2022, 20 str.)Type of material - e-articlePublish date - 2022Language - englishCOBISS.SI-ID - 124842499
Author | Prah, Alja ... |
Title | Computational insights into β-carboline inhibition of monoamine oxidase A [Elektronski vir] |
Publication date | 2022-10-09 |
COBISS.SI-ID | 124842499 |
Publication version in repository | Publisher's version |
Publication licence | Creative Commons Attribution 4.0 International |
Embargo | Immediate publication for public |
Project(s) from which the publication was funded
Title | Acronym | Project ID | Funder |
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Molekulske simulacije, bioinformatika in načrtovanje zdravilnih učinkovin | P1-0012-2019 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
Files that belong to the publication
Link |
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https://www.mdpi.com/1420-3049/27/19/6711 |
https://repozitorij.uni-lj.si/IzpisGradiva.php?id=141864 |
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DRS, in which the journal is indexed
Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Prah, Alja | 50613 |
Gavranić, Tanja | |
Perdih, Andrej, farmacevt | 25493 |
Sollner Dolenc, Marija | 08519 |
Mavri, Janez | 08611 |
Source: Personal bibliographies
and: SICRIS
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