Repurposing major metabolites of lamiaceae family as potential inhibitors of alpha-synuclein aggregation to alleviate neurodegenerative diseases: an in silico approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41110%2F25%3A102405" target="_blank" >RIV/60460709:41110/25:102405 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41210/25:102405 RIV/60460709:41340/25:102405
Result on the web
<a href="https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2025.1519145/full" target="_blank" >https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2025.1519145/full</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3389/fphar.2025.1519145" target="_blank" >10.3389/fphar.2025.1519145</a>
Alternative languages
Result language
angličtina
Original language name
Repurposing major metabolites of lamiaceae family as potential inhibitors of alpha-synuclein aggregation to alleviate neurodegenerative diseases: an in silico approach
Original language description
Neurodegenerative disorders (NDs) are typically characterized by progressive loss of neuronal function and the deposition of misfolded proteins in the brain and peripheral organs. They are molecularly classified based on the specific proteins involved, underscoring the critical role of protein-processing systems in their pathogenesis. Alpha-synuclein (alpha-syn) is a neural protein that is crucial in initiating and progressing various NDs by directly or indirectly regulating other ND-associated proteins. Therefore, reducing the alpha-syn aggregation can be an excellent option for combating ND initiation and progression. This study presents an in silico phytochemical-based approach for discovering novel neuroprotective agents from bioactive compounds of the Lamiaceae family, highlighting the potential of computational methods such as functional networking, pathway enrichment analysis, molecular docking, and simulation in therapeutic discovery. Functional network and enrichment pathway analysis established the direct or indirect involvement of alpha-syn in various NDs. Furthermore, molecular docking interaction and simulation studies were conducted to screen 85 major bioactive compounds of the Lamiaceae family against the alpha-syn aggregation. The results showed that five compounds (alpha-copaene, gamma-eudesmol, carnosol, cedryl acetate, and spathulenol) had a high binding affinity towards alpha-syn with potential inhibitory activity towards its aggregation. MD simulations validated the stability of the molecular interactions determined by molecular docking. In addition, in silico pharmacokinetic analysis underscores their potential as promising drug candidates, demonstrating excellent blood-brain barrier (BBB) permeability, bioactivity, and reduced toxicity. In summary, this study identifies the most suitable compounds for targeting the alpha-syn aggregation and recommends these compounds as potential therapeutic agents against various NDs, pending further in vitro and in vivo validation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Frontiers in Pharmacology
ISSN
1663-9812
e-ISSN
1663-9812
Volume of the periodical
16
Issue of the periodical within the volume
APR 16 2025
Country of publishing house
CH - SWITZERLAND
Number of pages
19
Pages from-to
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UT code for WoS article
001478747300001
EID of the result in the Scopus database
2-s2.0-105004028069