Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach

Simple item page
dc.contributor.authorPaul, Lucas
dc.contributor.authorShadrack, Daniel
dc.contributor.authorMudogo, Celestin
dc.contributor.authorMtei, Kelvin
dc.contributor.authorMachunda, Revocatus
dc.contributor.authorNtieā€Kang, Fidele
dc.date.accessioned2022-09-22T11:12:40Z
dc.date.available2022-09-22T11:12:40Z
dc.date.issued2021-05-21
dc.descriptionSDG 2: Zero Hunger, SDG 3: Good Health and Well-being, SDG 9: Industry, Innovation and Infrastructure.en_US
dc.description.abstractCassava linamarase is a hydrolyzing enzyme that belongs to a glycoside hydrolase family 1 (GH1). It is responsible for breaking down linamarin to toxic cyanide. The enzyme provides a defensive mechanism for plants against herbivores and has various applications in many fields. Understanding the structure of linamarase at the molecular level is a key to avail its reaction mechanism. In this study, the three-dimensional (3D) structure of linamarase was built for the first time using homology modelling and used to study its interaction with linamarin. Molecular docking calculations established the binding and orientation nature of linamarin, while molecular dynamics (MD) simulation established protein-ligand complexes' stability. Binding-free energy based on MM/PBSA was further used to rescore the docking results. An ensemble structure was found to be relatively stable compared to the modelled structure. This study sheds light on the exploration of linamarase towards understanding its reaction mechanisms.en_US
dc.identifier.urihttps://doi.org/10.1080/07391102.2021.1925156
dc.identifier.urihttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1675
dc.language.isoenen_US
dc.publisherTaylor & Francis Groupen_US
dc.subjectLinamaraseen_US
dc.subjectLinamarinen_US
dc.subjectMolecular dynamics simulationen_US
dc.subjectMolecular dockingen_US
dc.subjectCassavaen_US
dc.titleStructural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approachen_US
dc.typeArticleen_US

Files

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
JA_MEWES_2021 (2).pdf
Size:
83.58 KB
Format:
Adobe Portable Document Format
Description:
Abstract
Download

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
2 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Research Articles