Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26220%2F25%3APU152604" target="_blank" >RIV/00216305:26220/25:PU152604 - isvavai.cz</a>
Result on the web
<a href="https://ieeexplore.ieee.org/document/10822044" target="_blank" >https://ieeexplore.ieee.org/document/10822044</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1109/BIBM62325.2024.10822044" target="_blank" >10.1109/BIBM62325.2024.10822044</a>
Alternative languages
Result language
angličtina
Original language name
Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach
Original language description
Alzheimer’s disease (AD) is a progressive neurodegenerative disorder caused by the accumulation of senile plaques composed of amyloid beta (Aβ) protein and neurofibrillary tangles of abnormal hyperphosphorylated tau (τ) protein. The receptor for advanced glycation end products (RAGE) is the immunoglobulin superfamily receptor that can bind to numerous extracellular and intracellular ligands leading to inflammatory disorders including cancer, diabetes, and Alzheimer’s disease (AD). This study aims to identify the potential RAGE inhibitors through in-silico molecular modeling approaches. Here we performed structure-based virtual screening of 556,773 compounds from various databases to identify prospective lead compounds. The resultant molecules with good glide scores were assessed via molecular docking studies to check their inhibitory effect against RAGE (PDB: 6XQ3). The top five hits with a binding affinity (<-6.0 kcal/mol) were further subjected to molecular dynamic (MD) simulations for 100ns to identify the stability of the hit compounds with RAGE. Furthermore, the top five hits were selected for the binding free energy calculation through Prime/MM-GBSA, per-residue decomposition analysis, and ADMET evaluation. These results indicate that the hit compounds IBSNC and IBSSC3 can be used for further in-vitro analysis and could be a promising candidate for targeting RAGE protein and acting as an anti-Alzheimer drug.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
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
Article name in the collection
2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
ISBN
979-8-3503-8622-6
ISSN
2156-1133
e-ISSN
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Number of pages
8
Pages from-to
6061-6068
Publisher name
IEEE International Conference on Bioinformatics and Biomedicine (BIBM) 2024
Place of publication
Lisbon, Portugal
Event location
Lisbon
Event date
Dec 3, 2024
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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