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

SOFA FAJRIAH; NUR FITRIANA; ILMA FAUZIAH MA’RUF; RIFALDI; FADHILA UTARI; BANTARI WISYNU KUSUMA WARDHANI; SUSI KUSUMANINGRUM; YAHDIANA HARAHAP; SRI RATNA LAKSMIASTUTI; REYNATHA C.A. PANGSIBIDANG

doi:10.22159/ijap.2026v18i1.54794

Authors

SOFA FAJRIAH Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia
NUR FITRIANA Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia
ILMA FAUZIAH MA’RUF Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia https://orcid.org/0000-0001-9641-8222
RIFALDI Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia https://orcid.org/0000-0003-1505-512X
FADHILA UTARI Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia
BANTARI WISYNU KUSUMA WARDHANI Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia. Faculty of Military Pharmacy, Republic Indonesia Defense University, Sentul, West Java https://orcid.org/0000-0001-7376-6187
SUSI KUSUMANINGRUM Research Center for Pharmaceutical Ingredients and Traditional Medicine, National Research and Innovation Agency (BRIN), West Java, Indonesia
YAHDIANA HARAHAP Faculty of Military Pharmacy, Republic Indonesia Defense University, Sentul, West Java. Faculty of Pharmacy, Universitas Indonesia, West Java, Indonesia
SRI RATNA LAKSMIASTUTI Faculty of Dentistry, Universitas Trisakti, Jakarta, Indonesia
REYNATHA C.A. PANGSIBIDANG Faculty of Military Pharmacy, Republic Indonesia Defense University, Sentul, West Java https://orcid.org/0000-0001-6065-9008

DOI:

https://doi.org/10.22159/ijap.2026v18i1.54794

Keywords:

Betalains, Beta vulgaris, Streptococcus mutans, Biofilm inhibition, Glucosyltransferase, Antigen I/II, Dental disclosing solution

Abstract

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.

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