Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s disease

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorDebnath, Sandip
dc.contributor.authorSharma, Devesh
dc.contributor.authorChaudhari, Somdatta Yashwant
dc.contributor.authorSharma, Ritika
dc.contributor.authorShaikh, Amir Afzal
dc.contributor.authorBuchade, Rahul Subhash
dc.contributor.authorKesari, Kavindra Kumar
dc.contributor.authorAbdel-Fattah, Abdel Fattah M.
dc.contributor.authorAlgahtani, Mohammad
dc.contributor.authorMheidat, Mayyadah
dc.contributor.authorAlsaidalani, Rawidh
dc.contributor.authorPaul, Tapas
dc.contributor.authorSayed, Amany A.
dc.contributor.authorAbdel-Daim, Mohamed M.
dc.contributor.departmentVisva-Bharati University
dc.contributor.departmentNational JALMA Institute for Leprosy and Other Mycobacterial Diseases
dc.contributor.departmentUniversity of Pune
dc.contributor.departmentPanjab University
dc.contributor.departmentIndira College of Pharmacy, Niramay
dc.contributor.departmentDepartment of Applied Physics
dc.contributor.departmentSuez Canal University
dc.contributor.departmentSecurity Forces Hospital
dc.contributor.departmentBatterjee Medical College
dc.contributor.departmentCairo University
dc.contributor.departmentDepartment of Applied Physicsen
dc.date.accessioned2023-02-20T05:12:45Z
dc.date.available2023-02-20T05:12:45Z
dc.date.issued2023-01
dc.descriptionPublisher Copyright: © 2023 Debnath et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
dc.description.abstractBackground 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 shownin 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.en
dc.description.versionPeer revieweden
dc.format.extent13
dc.format.extent1-13
dc.format.mimetypeapplication/pdf
dc.identifier.citationDebnath , S , Sharma , D , Chaudhari , S Y , Sharma , R , Shaikh , A A , Buchade , R S , Kesari , K K , Abdel-Fattah , A F M , Algahtani , M , Mheidat , M , Alsaidalani , R , Paul , T , Sayed , A A & Abdel-Daim , M M 2023 , ' Wheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s disease ' , PloS one , vol. 18 , no. 1 January , e0279616 , pp. 1-13 . https://doi.org/10.1371/journal.pone.0279616en
dc.identifier.doi10.1371/journal.pone.0279616
dc.identifier.issn1932-6203
dc.identifier.otherPURE UUID: 566aaff2-e257-404a-b0a4-6a7929e209f2
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/566aaff2-e257-404a-b0a4-6a7929e209f2
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=85146680708&partnerID=8YFLogxK
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/100311471/Wheat_ergot_fungus_derived_and_modified_drug_for_inhibition_of_intracranial_aneurysm_rupture_due_to_dysfunction_of_TLR_4_receptor_in_Alzheimer_s_disease.pdf
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/119767
dc.identifier.urnURN:NBN:fi:aalto-202302202114
dc.language.isoenen
dc.publisherPublic Library of Science
dc.relation.ispartofseriesPloS oneen
dc.relation.ispartofseriesVolume 18, issue 1 Januaryen
dc.rightsopenAccessen
dc.titleWheat ergot fungus-derived and modified drug for inhibition of intracranial aneurysm rupture due to dysfunction of TLR-4 receptor in Alzheimer’s diseaseen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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