Claim · model-written summary
Docking predicted a binding free energy of −6.5 Kcal/mol for 3,5-ditert-butylphenol with Myb protein.
- Taxon
- wheat
Triticum aestivumt0 - Compound
- 3,5-ditert-butylphenole5
- Outcome
- binding free energye5
- Value
- − 6.5e5
- Qualifier
- Kcal/mole5
Not reportedMaterialGeneOrgan / stageInteractorInteractor roleSecond interactorSecond interactor roleTreatmentComparatorSettingDirection
Organisms pictured · Representative pictures of the matched species, not figures from the paper.
Verbatim
t0“wheat (Triticum aestivum L.)”
e5“2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione and 3,5-ditert-butylphenol had a binding free energy of − 6.2 and − 6.5, Kcal/mol, respectively”
Title
Gobindo Kumar Paul; Shafi Mahmud; Amit Kumar Dutta; et al. Scientific Reports 2022. doi:10.1038/s41598-022-22354-2
Other claims from this paper (7)
- Intervention effect B. pseudomycoides inoculation gave a substantially higher ability to form biofilm and promote growth-related traits than the other strains.
- Intervention effect B. pseudomycoides inoculation strongly increased Dreb1 gene expression in wheat.
- Intervention effect Volatile compounds from B. pseudomycoides decreased MYB gene expression in wheat.
- Observation Docking predicted a binding free energy of −6.2 Kcal/mol for 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione with Myb protein.
- Observation Forty-five volatile compounds were found.
- Observation Molecular dynamics showed that the docked complexes were binding-stable.
- Mechanism The targeted compounds may suppress Myb protein expression and the expression of Dreb1 and other drought response genes in wheat.