Abstract
Background: Dental caries is one of the most common oral chronic diseases. Streptococcus mutans is the main pathogenic bacteria playing a role in degrading the mineral texture of the teeth. Glucosyltransferase (GTFase) of S. mutans is responsible for producing glucan, which is the main exopolysaccharide found in the cariogenic biofilms. Further, previous studies have reported that cinnamic acid diminished biofilm formation of S. mutans. Therefore, we hypothesized that cinnamic acid and its derivatives might act as GTFase inhibitors. Methods: The binding affinity of a total of 12 plant-based compounds including cinnamic acid and its 11 derivatives to the GTFase active site were examined by utilizing the AutoDock tool. The possible interactions between top-ranked cinnamic acid derivatives and the residues within the GTFase catalytic site were also taken into consideration. Results: Five of the cinnamic acid derivatives including rosmarinic acid (RA), cynarine, chlorogenic acid (CGA), caffeic acid 3-glucoside, and N-p-coumaroyltyramine demonstrated inhibitory effects on GTFase at nanomolar concentration. Stabilizing interactions such as π–π stack pairing and pi-charge interactions were detected between top-ranked GTFase inhibitors and residues within the enzyme active site. Conclusions: The present study suggests that RA, cynarine, CGA, caffeic acid 3-glucoside, and N-p-coumaroyltyramine might have protective effects on dental caries, and therefore, may be considered as anti-tooth caries compounds.
Highlights
Dental caries is one of the most common oral chronic diseases
Thereafter, the SDF files were converted to PDB formats using the web-server of the Computer-Aided Drug Design (CADD) Group of the Chemical Biology Laboratory (CBL), NCI, and NIH located at the Frederick National Laboratory for Cancer Research (FNLCR), formerly NCIFrederick
A total of five cinnamic acid derivatives including rosmarinic acid (RA), cynarine, chlorogenic acid (CGA), caffeic acid 3-glucoside, and N-pcoumaroyltyramine were predicted to bind to the GTFase catalytic site at the nanomolar scale; these cinnamic acid derivatives were considered as topranked GTFase inhibitors in the present study
Summary
Dental caries is one of the most common oral chronic diseases. Streptococcus mutans is the main pathogenic bacteria playing a role in degrading the mineral texture of the teeth. Previous studies have reported that cinnamic acid diminished biofilm formation of S. mutans. Results: Five of the cinnamic acid derivatives including rosmarinic acid (RA), cynarine, chlorogenic acid (CGA), caffeic acid 3-glucoside, and N-p-coumaroyltyramine demonstrated inhibitory effects on GTFase at nanomolar concentration. Stabilizing interactions such as π–π stack pairing and pi-charge interactions were detected between top-ranked GTFase inhibitors and residues within the enzyme active site. Streptococcus mutans is the most prevalent bacteria extracted from human cariogenic dental cavities (7,8) It mediates the synthesis of exopolysaccharides, the main texture of cariogenic biofilms, resulting in more bacterial adhesion (9,10). GTFase inhibition has been considered as an effective strategy to diminish dental biofilm formation and to prevent dental caries occurrence (11-13)
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