Microalgae such as Spirulina (Arthrospira) platensis are the source of several bioactive compounds. C-phycocyanin (C-PC) is one of these compounds and has been widely used in the food industry. Caries disease is multifactorial and causes destruction of dental tissues. The lesions are sugar dependent, with sucrose being the most cariogenic sugar, which is metabolized by bacteria that cause caries. Thus, our objective was to verify through molecular docking the possible binding of C-PC with sucrose and thus create the possibility of adding C-PC in a mouthwash (which enhances the elimination of sucrose from the dental surface). We used the UFSC Chimera for removing heteroatoms from C-PC, AutoDock Tools for preparing protein (C-PC) and ligand (sucrose), AutoDock Vina for docking simulation, PyMol for viewing and converting files and, finally, the LigPlot+ to check the types of bonds between molecules. The C-PC and sucrose connected with a free bonding energy of -7.0 Kcal/mol. In addition, the molecules established 08 hydrogen bonds and 07 hydrophobic interactions. Our results demonstrate the potential for sucrose sequestration of C-PC and the possibility of adding C-PC in a mouthwash as an aid to dental cleaning and caries preventing.
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Microalgae pigment with possible anti-caries activity: In silico evidences
Published:
17 July 2020
by MDPI
in MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
congress NANOBIOMATJND-06: JSU-NDSU Nanotech. & BioMaterials Workshop, Jackson & Fargo, USA, 2020
https://doi.org/10.3390/mol2net-06-06881
(registering DOI)
Abstract:
Keywords: C-phycocyanin; Molecular Docking; mouthwash