UNLOCKING THE POTENTIAL OF BETALAIN COMPOUNDS FROM BEETROOT: TARGETING STREPTOCOCCUS MUTANS IN DENTAL CARIES THROUGH MOLECULAR DOCKING, ADMET PROFILING, AND ANTIBACTERIAL ACTIVITY

Objective: Dental caries, primarily caused by Streptococcus mutans, pose a significant global health challenge, often treated with fluoride and synthetic dyes like erythrosine, despite associated toxicity risks. This study explores betalains, natural pigments from Beta vulgaris (beetroot), as dual-function agents for plaque detection and biofilm inhibition. Methods: Ten betalains were evaluated through in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis and molecular docking against glucosyltransferase and antigen I/II (Ag 1/II), key proteins in biofilm formation. Antibacterial activity against S. mutans was performed to determine the inhibition zone and minimum inhibitory concentration (MIC) of beetroot extracts. Results: Docking validation showed root mean square deviation (RMSD) values below 4 Å, confirming reliability. Isobetanin exhibited the strongest binding affinities (-10.427 and-10.893kcal/mol) and interacted with active residues GLU515 and ASP477, crucial for biofilm formation. High solubility, low toxicity, and limited systemic absorption make betalains ideal for topical applications, such as dental disclosing solutions. In vitro studies have shown that the beetroot ethanol extract from Magelang has higher antibacterial activity than betalains. The beetroot ethanol extract contains not only betalains but also other compounds that synergistically inhibit the growth of S. mutans. Conclusion: These findings highlight betalains as safer, natural alternatives to synthetic dyes, paving the way for innovative and sustainable dental care formulations with enhanced safety and efficacy. Additionally, further study needs to determine the effectiveness of the extracts in inhibiting dental caries formation.