Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s disease Article Swipe
Sandip Debnath
,
Devesh Sharma
,
Somdatta Yashwant Chaudhari
,
Ritika Sharma
,
Amir Afzal Shaikh
,
Rahul Subhash Buchade
,
Kavindra Kumar Kesari
,
Abdel-Fattah Mohamed Abdel-Fattah
,
Mohammad Algahtani
,
Mayyadah Mheidat
,
Rawidh Alsaidalani
,
Tapas Paul
,
Amany A. Sayed
,
Mohamed M. Abdel‐Daim
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1371/journal.pone.0279616
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1371/journal.pone.0279616
Background Alzheimer’s disease (AD) is a form of dementia that strikes elderly people more frequently than it does younger people. The cognitive skills and memory of Alzheimer’s sufferers continue to deteriorate over time. Recent studies have shown that patients with AD have greater amounts of inflammatory markers in their bodies, which suggests that inflammation occurs early on in the progression of the disease. There is a possibility that Aß oligomers and fibrils can be recognised by TLRs, in addition to the microglial receptors CD14, CD36, and CD47. When Aß binds to either CD36 or TLR4, it sets off a chain reaction of inflammatory chemokines and cytokines that ultimately results in neurodegeneration. Diabetes and Alzheimer’s disease have both been recently related to TLR4. The activation of TLR4 has been connected to a variety of clinical difficulties that are associated with diabetes, in addition to the internal environment of the body and the microenvironment of the brain. TLR4 inhibitors have been shown in clinical investigations to not only lessen the likelihood of getting sick but also to increase the average longevity. Result In this work we used molecular docking and molecular dynamics modelling to investigate the effectiveness of FDA-approved antidiabetic plant derived drugs in combating the TLR4 receptor. Molecular docking experiments were used to make a prediction regarding the most important interactions involving 2-Bromoergocryptine Mesylate. With a binding affinity of -8.26 kcal/mol, it stood out from the other candidates as the one with the greatest potential. To verify the interaction pattern that takes place between 2-Bromoergocryptine Mesylate and the TLR4 receptor, a molecular dynamic simulation was run at a time scale of 150 nanoseconds. Because of this, 2-Bromoergocryptine Mesylate was able to make substantial contact with the active site, which led to increased structural stability during the process of the complex’s dynamic development. Conclusion As a result of this, the results of our research may be relevant for future research into the efficacy of 2-bromoergocryptine mesylate as a potential lead treatment for TLR4 receptors in intracranial aneurysm rupture in AD.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1371/journal.pone.0279616
- https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0279616&type=printable
- OA Status
- gold
- Cited By
- 6
- References
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- Related Works
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- OpenAlex ID
- https://openalex.org/W4317437887
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- OpenAlex ID
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https://openalex.org/W4317437887Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1371/journal.pone.0279616Digital Object Identifier
- Title
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Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s diseaseWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-01-19Full publication date if available
- Authors
-
Sandip Debnath, Devesh Sharma, Somdatta Yashwant Chaudhari, Ritika Sharma, Amir Afzal Shaikh, Rahul Subhash Buchade, Kavindra Kumar Kesari, Abdel-Fattah Mohamed Abdel-Fattah, Mohammad Algahtani, Mayyadah Mheidat, Rawidh Alsaidalani, Tapas Paul, Amany A. Sayed, Mohamed M. Abdel‐DaimList of authors in order
- Landing page
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https://doi.org/10.1371/journal.pone.0279616Publisher landing page
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https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0279616&type=printableDirect link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0279616&type=printableDirect OA link when available
- Concepts
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Dementia, TREM2, Neurodegeneration, Disease, TLR4, Medicine, Inflammation, Microglia, Immunology, Internal medicineTop concepts (fields/topics) attached by OpenAlex
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6Total citation count in OpenAlex
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2024: 5, 2023: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.neurodegeneration. | 110 |
| abstract_inverted_index.2-Bromoergocryptine | 221, 253, 275 |
| abstract_inverted_index.2-bromoergocryptine | 322 |
| cited_by_percentile_year.max | 98 |
| cited_by_percentile_year.min | 89 |
| corresponding_author_ids | https://openalex.org/A5062567681, https://openalex.org/A5011050404, https://openalex.org/A5035321150, https://openalex.org/A5089571711, https://openalex.org/A5062731212, https://openalex.org/A5051669394, https://openalex.org/A5038180388, https://openalex.org/A5111588212, https://openalex.org/A5083373354, https://openalex.org/A5025915700, https://openalex.org/A5045506242, https://openalex.org/A5059621961, https://openalex.org/A5101962573, https://openalex.org/A5000022457 |
| countries_distinct_count | 4 |
| institutions_distinct_count | 14 |
| corresponding_institution_ids | https://openalex.org/I101407740, https://openalex.org/I114794399, https://openalex.org/I130291710, https://openalex.org/I145487455, https://openalex.org/I4210130698, https://openalex.org/I4210132386, https://openalex.org/I4210151968, https://openalex.org/I4400600919, https://openalex.org/I9927081 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/3 |
| sustainable_development_goals[0].score | 0.5699999928474426 |
| sustainable_development_goals[0].display_name | Good health and well-being |
| citation_normalized_percentile.value | 0.81382449 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |