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Evaluation of ab initio molecular docking for prediction of amyloid-ligand interactions
Linköping University, Department of Physics, Chemistry and Biology.
2020 (English)Independent thesis Basic level (degree of Bachelor), 10,5 credits / 16 HE creditsStudent thesis
Abstract [en]

Alzheimer´s disease is a neurodegenerative disorder affecting more than 34 million people worldwide and is postulated to be caused by an abnormal accumulation of Aβ-amyloid plaques. The Aβ-amyloid plaques consist of misfolded peptides, which leads to the plaques exhibiting multiple possible morphologies. One way of studying these polymorphic Aβ-amyloid fibrils is by using different ligands with affinity for Aβamyloid fibrils. The purpose of this report was to evaluate whether the in silico based method ab initio molecular docking can be used to accurately predict amyloid-ligand interactions. The molecular docking method was evaluated by assessing its ability to reproduce experimentally derived relative binding affinities and reproducing conformations of amyloid-ligand complexes. The results indicate several complications of the ab initio molecular docking in performing the mentioned tasks. However, some modifications to the protocol used in this report might possibly improve the performance of the method. 

Place, publisher, year, edition, pages
2020. , p. 34
Keywords [en]
Molecular docking, poses, conformations, binding modes, clusters, Alzheimer´s disease, binding affinity, RMSD
National Category
Natural Sciences Other Chemistry Topics
Identifiers
URN: urn:nbn:se:liu:diva-167525ISRN: LITH-IFM-G-EX--20/3849--SEOAI: oai:DiVA.org:liu-167525DiVA, id: diva2:1453990
Subject / course
Chemistry
Supervisors
Examiners
Available from: 2020-08-07 Created: 2020-07-14 Last updated: 2020-08-07Bibliographically approved

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CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf