Structural properties of rat intestinal fatty acid-binding protein with its dynamics: Insights into intrinsic disorder

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dc.contributor.authorBallı, Öykü İrem
dc.contributor.authorCağlayan, Şule İrem
dc.contributor.authorCoşkuner Weber, Orkid
dc.contributor.authorUverksy, Vladimir N.
dc.date.accessioned2024-10-02T19:51:33Z
dc.date.available2024-10-02T19:51:33Z
dc.date.issued2024
dc.departmentTAÜ, Fen Fakültesi, Moleküler Biyoteknoloji Bölümüen_US
dc.description.abstractBackground: The rat intestinal fatty acid-binding protein (I-FABP) is expressed in the small intestine and is involved in the absorption and transport of dietary fatty acids. It is used as a marker for intestinal injury and is associated with various gastrointestinal disorders. I-FABP has been studied extensively using conventional experimental and computational techniques. However, the detection of intrinsically disordered regions requires the application of special sampling molecular dynamics simulations along with certain bioinformatics because conventional computational and experimental studies face challenges in identifying the features of intrinsic disorder. Methods: Replica exchange molecular dynamics simulations were conducted along with bioinformatics studies to gain deeper insights into the structural properties of I-FABP. Specifically, the C? and H? chemical shift values werecalculated, and the findings were compared to the experiments. Furthermore, secondary and tertiary structure properties were also calculated, and the protein was clustered using k-means clustering. The end-to-end distance and radius of gyration values were reported for the protein in an aqueous solution medium. In addition, its disorder tendency was studied using various bioinformatics tools. Results and Conclusion: It was reported that I-FABP is a flexible protein with regions that demonstrate intrinsic disorder characteristics. This flexibility and intrinsic disorder characteristics of IFABP may be related to its nature in ligand binding processes.
dc.identifier.citationBallı, Öykü İ., Cağlayan, Şule İ., Coşkuner Weber, O., Uverksy, Vladimir N. (2024). Structural properties of rat intestinal fatty acid-binding protein with its dynamics: Insights into intrinsic disorder. Protein & Peptide Letters, 31 (6), 458-468.
dc.identifier.doi10.2174/0109298665313811240530055004
dc.identifier.endpage468en_US
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85202534713
dc.identifier.startpage458en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12846/1380
dc.identifier.volume31en_US
dc.identifier.wosWOS:001257056700001
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.relation.ispartofProtein & Peptide Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectI-FABPen_US
dc.subjectIntrinsic disorderen_US
dc.subjectREMD simulationsen_US
dc.subjectBioinformaticsen_US
dc.subjectStructural propertiesen_US
dc.subjectGastrointestinal disordersen_US
dc.titleStructural properties of rat intestinal fatty acid-binding protein with its dynamics: Insights into intrinsic disorder
dc.typeArticle

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