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Small-Molecule Inhibitors of Amyloid Beta: Insights from Molecular Dynamics—Part A: Endogenous Compounds and Repurposed Drugs
Mariyana Atanasova. Pharmaceuticals, 2025-02-23
Topic: Amyloid, tau and blood-test diagnosis
The amyloid hypothesis is the predominant model of Alzheimer's disease (AD) pathogenesis, suggesting that amyloid beta (Aβ) peptide is the primary driver of neurotoxicity and a cascade of pathological events in the central nervous system. Aβ aggregation into oligomers and deposits triggers various processes, such as vascular damage, inflammation-induced astrocyte and microglia activation, disrupted neuronal ionic homeostasis, oxidative stress, abnormal kinase and phosphatase activity, tau phosphorylation, neurofibrillary tangle formation, cognitive dysfunction, synaptic loss, cell death, and, ultimately, dementia. Molecular dynamics (MD) is a powerful structure-based drug design (SBDD) approach that aids in understanding the properties, functions, and mechanisms of action or inhibition of biomolecules. As the only method capable of simulating atomic-level internal motions, MD provides unique insights that cannot be obtained through other techniques. Integrating experimental data with MD simulations allows for a more comprehensive understanding of biological processes and molecular interactions. This review summarizes and evaluates MD studies from the past decade on small molecules, including endogenous compounds and repurposed drugs, that inhibit amyloid beta. Furthermore, it outlines key considerations for future MD simulations of amyloid inhibitors, offering a potential framework for studies aimed at elucidating the mechanisms of amyloid beta inhibition by small molecules.
Cite this study APA, Vancouver, BibTeX · download .bib or .ris
APA 7th
Atanasova, M. (2025). Small-Molecule Inhibitors of Amyloid Beta: Insights from Molecular Dynamics—Part A: Endogenous Compounds and Repurposed Drugs. Pharmaceuticals. https://doi.org/10.3390/ph18030306
Vancouver
Atanasova M. Small-Molecule Inhibitors of Amyloid Beta: Insights from Molecular Dynamics—Part A: Endogenous Compounds and Repurposed Drugs. Pharmaceuticals. 2025. doi:10.3390/ph18030306. PMID: 40143085.
BibTeX
@article{atanasova2025-40143085,
author = {Atanasova, Mariyana},
title = {{Small-Molecule Inhibitors of Amyloid Beta: Insights from Molecular Dynamics—Part A: Endogenous Compounds and Repurposed Drugs}},
journal = {Pharmaceuticals},
year = {2025},
doi = {10.3390/ph18030306},
pmid = {40143085},
url = {https://doi.org/10.3390/ph18030306}
}
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Key findings
- The amyloid hypothesis is the predominant model of Alzheimer's disease (AD) pathogenesis, suggesting that amyloid beta (Aβ) peptide is the primary driver of neurotoxicity and a cascade of pathological events in the central nervous system.
Why it matters
This review summarizes molecular dynamics studies of small molecules, including endogenous compounds and repurposed drugs, that inhibit amyloid beta. It is a computational drug-design review and reports no clinical treatment, cure or prevention results.
Study details
- Evidence strengthLow
How this study scored 37/100
Published in a peer-reviewed journal. Scored zero for study design, sample size, effect reported, studied in people and randomized / blinded because the record does not state it.
| Component | Points | Why |
|---|---|---|
| Journal tier | 7 / 10 | Tier 3 — peer-reviewed journal (Pharmaceuticals) |
| Journal's citation record | 1 / 4 | Pharmaceuticals: journal h-index 146 (OpenAlex, 2026-10-29) |
| Study design | 0 / 12 | No study design recorded — scores zero, not guessed (not stated in the record — scored 0) |
| Strength of evidence | 1 / 5 | Rated “low” in our summary |
| Peer-review validation | 10 / 10 | Peer-reviewed. Published as an article in a named peer-reviewed journal. |
| How recent | 4 / 5 | 2025 — within 3 year(s) of the newest study here |
| Sample size | 0 / 4 | Participant count not stated — scores zero (not stated in the record — scored 0) |
| Effect reported | 0 / 3 | No effect size reported — scores zero (not stated in the record — scored 0) |
| Studied in people | 0 / 3 | Not stated whether this was studied in people — scores zero (not stated in the record — scored 0) |
| Randomized / blinded | 0 / 2 | No randomization or blinding stated — scores zero (not stated in the record — scored 0) |
| Times cited | 2 / 7 | Cited 9 times (OpenAlex, 2026-10-10) |
| Citations per year | 2 / 5 | 3.0 citations a year over 3 year(s) since 2025 |
| Impact for its field and year | 3 / 6 | Cited 4.9× the average for papers of its field and year (OpenAlex FWCI) |
| Cited by studies here | 1 / 6 | Cited by 1 other studies in this library |
| Still being cited | 1 / 4 | Cited 9 times in 2024–2026 (2026 still in progress; OpenAlex) |
| Senior author's track record | 1 / 4 | Last-listed author Mariyana Atanasova: h-index 17 (OpenAlex, whole career) |
| Institution's track record | 0 / 3 | Medical University of Sofia: institution h-index 235 (OpenAlex) |
| Multicenter collaboration | 0 / 3 | OpenAlex lists 1 institution(s) in 1 country — scores zero (affiliation lists can be incomplete) |
| Indexed in PubMed | 2 / 2 | Indexed in PubMed (PMID 40143085) |
| Free to read | 2 / 2 | Free to read |
| Total | 37 / 100 | — |
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