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Computational Insights into the Destabilization of Baicalein on the Tau Protofibrils Associated with Alzheimer’ s Disease and Chronic Traumatic Encephalopathy
Jiaxing Tang, Dushuo Feng, Lulu Guan, Bote Qi, Yu Feng Zou. The Journal of Physical Chemistry B, 2025-10-23
Topic: Brain proteins, microglia and lab models
Tauopathies are a subgroup of neurodegenerative diseases pathologically typified as tau protein aggregate deposits in the brain, including Alzheimer’s disease (AD) and chronic traumatic encephalopathy (CTE). AD is the most common cause of dementia, and CTE is a unique tauopathy affecting contact sports athletes, such as those active in American football and boxing, among others. It is revealed that the three-dimensional configurations of the protofibrils in AD and CTE-specific tau filaments are rather similar. Baicalein (BA) is a natural polyphenol extracted from Scutellaria baicalensis Georgia and was confirmed to disaggregate the preformed tau fibrils in vitro . However, the atomic effects and underlying mechanisms of BA on the AD- and CTE-specific tau protofibrils are largely unknown. In this study, we conducted all-atom molecular dynamics (MD) simulations on the two types of protofibrils without and with BA. The results revealed that BA could decrease the structural stability and reduce the β-sheet structure probability of the two types of protofibrils. BA extended the three-dimensional conformations of the AD-type protofibril in the vertical axis direction while it extended the CTE-type protofibril in the horizontal axis direction. BA preferentially bound with the β-sheet fragments of the two types of protofibrils through hydrophobic, H-bonding, and π–π stacking interactions, while the binding sites showed many differences. In addition, the cation−π interaction only existed between BA and the AD-type protofibril. Our work provides useful theoretical implications for the design of drugs to prevent or delay the development of AD and CTE.
Key findings
- It is revealed that the three-dimensional configurations of the protofibrils in AD and CTE-specific tau filaments are rather similar.
- The results revealed that BA could decrease the structural stability and reduce the β-sheet structure probability of the two types of protofibrils.
Why it matters
Computer simulations showed that baicalein reduced the structural stability and β-sheet probability of AD-type and CTE-type tau protofibrils. This is a computational study only, so it does not show any benefit for treating, curing or preventing Alzheimer's disease.
Study details
- Evidence strengthLow
How this study scored 36/100
Published in a peer-reviewed journal. Scored zero for study design, sample size, effect reported, studied in people and randomised / blinded because the record does not state it.
| Component | Points | Why |
|---|---|---|
| Journal tier | 7 / 10 | Tier 3 — peer-reviewed journal (The Journal of Physical Chemistry B) |
| Journal's citation record | 3 / 4 | The Journal of Physical Chemistry B: journal h-index 448 (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) |
| Randomised / blinded | 0 / 2 | No randomisation or blinding stated — scores zero (not stated in the record — scored 0) |
| Times cited | 1 / 7 | Cited 3 times (OpenAlex, 2026-10-10) |
| Citations per year | 1 / 5 | 1.0 citations a year over 3 year(s) since 2025 |
| Impact for its field and year | 2 / 6 | Cited 1.6× the average for papers of its field and year (OpenAlex FWCI) |
| Cited by studies here | 0 / 6 | No other study in this library cites it |
| Still being cited | 1 / 4 | Cited 3 times in 2024–2026 (2026 still in progress; OpenAlex) |
| Senior author's track record | 2 / 4 | Last-listed author Yu Feng Zou: h-index 24 (OpenAlex, whole career) |
| Institution's track record | 1 / 3 | Zhejiang University: institution h-index 1,040 (OpenAlex) |
| Multi-centre collaboration | 1 / 3 | OpenAlex lists 2 institution(s) in 1 country |
| Indexed in PubMed | 2 / 2 | Indexed in PubMed (PMID 41129691) |
| Free to read | 0 / 2 | Behind a paywall — scores zero |
| Total | 36 / 100 | — |
What each of these 20 components measures, and what this score is not →
Read the original
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Cite this study APA, Vancouver, BibTeX · download .bib or .ris
Built from the record alzhub holds for this paper, not looked up. Volume, issue and page numbers are not held in the record. Check the citation against the original before you use it.
APA 7th
Tang, J., Feng, D., Guan, L., Qi, B., & Zou, Y. F. (2025). Computational Insights into the Destabilization of Baicalein on the Tau Protofibrils Associated with Alzheimer’ s Disease and Chronic Traumatic Encephalopathy. The Journal of Physical Chemistry B. https://doi.org/10.1021/acs.jpcb.5c05778
Vancouver
Tang J, Feng D, Guan L, Qi B, Zou YF. Computational Insights into the Destabilization of Baicalein on the Tau Protofibrils Associated with Alzheimer’ s Disease and Chronic Traumatic Encephalopathy. The Journal of Physical Chemistry B. 2025. doi:10.1021/acs.jpcb.5c05778. PMID: 41129691.
BibTeX
@article{tang2025-41129691,
author = {Tang, Jiaxing and Feng, Dushuo and Guan, Lulu and Qi, Bote and Zou, Yu Feng},
title = {{Computational Insights into the Destabilization of Baicalein on the Tau Protofibrils Associated with Alzheimer’ s Disease and Chronic Traumatic Encephalopathy}},
journal = {The Journal of Physical Chemistry B},
year = {2025},
doi = {10.1021/acs.jpcb.5c05778},
pmid = {41129691},
url = {https://doi.org/10.1021/acs.jpcb.5c05778}
}
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