Targeting Cariogenic Enzymes Through Food Design: A Combined Docking and pH Kinetics Study of Sweeteners and Polyphenols
Saisha Sikka
03/09/2026
Biofilm formation is a biological process driven by complex interactions between acid-producing microorganisms and fermentable carbohydrates, influencing oral microbial balance and overall oral health. The acids produced by bacteria such as Streptococcus mutans lower the pH, which demineralises and erodes the enamel subsurface. This study addresses the gap in the integration of enzyme-level computational screening with practical food testing and dietary reformulation strategies. This is accomplished by utilising a computational approach that combines molecular docking on AutoDock Vina (Tamarind Bio) and literature mapping to identify specific sweeteners that exhibit favourable interactions with key carbohydrate-processing enzymes. Molecular docking was done with enzymes commonly produced by oral, acidogenic bacteria such as S. mutans (Glucosyltransferase B - GtfB, Glucosyltransferase C - GtfC, Lactate Dehydrogenase- LDH and Human α-Amylase ) against ligands from sweeteners (Xylitol and Erythritol) and ligands from polyphenols (Catechin, Epicatechin, Quercetin, Ferulic acid and Chlorogenic acid). Sucrose was tested as the control. Finally, the study also reformulates the best candidates into 2–3 tooth-friendly baked prototypes in an effort to mitigate the effects of acidogenic bacteria and carbohydrate metabolism in commonly consumed foods. It was concluded that Epicatechin was the best-performing polyphenol ligand due to its high binding affinity for GtfB, GtfC, and human α-amylase. For sweeteners, Erythritol was the best result due to the lowest binding affinities when tested against GtfB, GtfC, and LDH. Human α-Amylase was the only exception, with Xylitol as the best result, presenting the lowest binding affinity of -4.94 kcal/mol. LDH was the only exception, with Quercetin as the best result, with the highest binding affinity of -8.666 kcal/mol. Lastly, the study lists common food sources which contain beneficial ligands so they can be compiled to create functional recipes which do not promote biofilm or caries formation. Moreover, the outcomes of this study can be utilised to create oral care products and preventative strategies aimed at decreasing the occurrence of dental caries.