1Resident Dental Intern, Department of Pediatric Dentistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai- 600077, Tamil Nadu, India. Email: snehaharshini@gmail.com
2*PHD Scholar, Associate Professor, Department of Pediatric Dentistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, 160, Poonamallee High Road, Vellappanchavadi, Chennai 77, Tamil Nadu, India. Email: 162415013.sdc@saveetha.com
3PHD Guide, Professor & Head of Academics, Department of Pediatric Dentistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, 160, Poonamallee High Road, Vellappanchavadi, Chennai 77, Tamil Nadu, India. Email: mahesh@saveetha.com
*Corresponding Author: Dr. Ramesh R, Associate Professor, Department of Pediatric Dentistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, 160, Poonamallee High Road, Vellappanchavadi, Chennai 77, Tamil Nadu, India. Email: 162415013.sdc@saveetha.com
Background: Early childhood caries (ECC) is a multifactorial disease involving bacterial virulence and host immune responses. Cytokines such as IL-6, TNF, and IL-1β play a key role in inflammation, while enzymes like MMP-9 contribute to tissue destruction. Amoxicillin is widely used in pediatric dentistry, but its interaction with host immune mediators remains unclear.
Aim: To evaluate the in-silico interaction of amoxicillin with Streptococcus mutans virulence protein and host immune mediators associated with ECC.
Materials and Methods: Molecular docking was performed using AutoDock Vina via PyRx. Protein structures, including GtfB (8FK4), IL-6 (1ALU), TNF (modeled), IL-1β (8C3U), and MMP-9 (1GKC), were retrieved from the RCSB Protein Data Bank. Amoxicillin (PubChem CID: 33613) was used as the ligand. Binding affinities and interaction profiles were analyzed using Discovery Studio.
Results: Amoxicillin showed moderate binding affinity across all targets, with the highest affinity toward GtfB (−6.8 kcal/mol), followed by IL-6, TNF, and IL-1β (~−6.4 kcal/mol), and MMP-9 (−5.5 kcal/mol). Key interactions included hydrogen bonding, hydrophobic contacts, and electrostatic interactions.
Conclusion: Amoxicillin may exert dual effects by inhibiting bacterial virulence and interacting with host immune mediators, although its immunomodulatory effects appear indirect. Rational antibiotic use is essential in pediatric populations.
Keywords: Early childhood caries, amoxicillin, Streptococcus mutans, glucosyltransferase, interleukin-6, tumor necrosis factor-alpha, interleukin-1β, matrix metalloproteinase-9, molecular docking, cytokines, biofilm, pediatric dentistry
How to cite this article: Harshini S, Ramesh R, Mahesh R. Evaluation of Amoxycillin with Host Immune Mediators and Streptococcus mutans Virulence Proteins Associated with Early Childhood Caries - An In-Silico Study. Int J Drug Deliv Technol. 2026;16(12s): 779-790. DOI: 10.25258/ijddt.16.12s.92
Source of support: Nil.
Conflict of interest: None