Investigation of Interactions of Selected Plant-based Active Molecules with Nucleobases and Some Nucleotide Sequences Using Bioinformatic and Computational Tools
Project no. 20886 · Status: Kapanmış · 2019
Summary
In this study, it was aimed to investigate the changes in the binding sites, energies, and conformers of the interactions between the herbal active molecule Luteolin and nucleoids (dAMP, dCMP, dGMP and dTMP), and systematically determine the binding sites of the interactions between miR-155 and Luteolin in line with the results obtained from Luteolin and nucleotide complex. In the computational study, the first, a detailed conformational analysis of luteolin and nucleotides was performed. Electronic energy was calculated using optimization procedures at ?B97XD/6-31+G(d,p) levels in the water phase of conformers obtained from the conformational analysis and the most stable structures were determined. By determining the complex formations between the Luteolin molecule and the nucleotide molecules, the binding sites between the complexes, their energies, and the charge transitions between them were calculated. Among the nucleotides, it has been found to be the most stable Luteolin-dCMP complex. In the experimental study, UV/Vis spectroscopy, fluorescence spectroscopy, voltammetry measurements of Luteolin, dCMP, and Luteolin-dCMP complex were performed, and then experimental and computational data were compared. Finally, in biological models, possible interaction sites of the Luteolin molecule and the miR-155 sequence have been suggested.