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: 152001030.sdc@saveetha.com
2PHD 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 (Corresponding Author)
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, India
Email: mahesh@saveetha.com
Background: Early childhood caries (ECC) involves microbial activity and host-mediated inflammatory responses. Cytokines such as interleukin-6 (IL-6), interleukin-1β (IL-1β), and tumor necrosis factor-α (TNF-α), along with proliferative markers like minichromosome maintenance protein-2 (MCM-2), play important roles in disease progression. Curcumin is a natural polyphenolic compound with reported anti-inflammatory properties.
Objective: To evaluate the molecular interaction of curcumin with key inflammatory cytokines and the proliferative marker MCM-2 associated with ECC using an in-silico molecular docking approach.
Materials and Methods: Three-dimensional crystal structures of IL-6 (PDB ID: 1P9M), IL-1β (PDB ID: 8C3V), TNF-α (PDB ID: 2AZ5), and MCM-2 (PDB ID: 7W68) were retrieved from the RCSB Protein Data Bank. Protein structures were prepared by removing water molecules and heteroatoms followed by addition of polar hydrogens and Kollman charges. Curcumin (PubChem CID: 969516) was obtained from the PubChem database and energy-minimized using the Universal Force Field. Molecular docking was performed using AutoDock Vina integrated within the PyRx virtual screening platform. Multiple docking poses were generated and the lowest-energy conformations were selected. Ligand–protein interactions were analyzed using BIOVIA Discovery Studio to identify hydrogen bonding and hydrophobic contacts.
Results: Curcumin demonstrated stable binding with all targets. The highest binding affinity was observed with MCM-2 (−7.5 kcal/mol), followed by IL-6 (−6.9 kcal/mol), TNF-α (−6.4 kcal/mol), and IL-1β (−5.8 kcal/mol). Interaction analysis revealed hydrogen bonding and hydrophobic contacts within the protein binding pockets.
Conclusion: Curcumin demonstrated favorable binding interactions with inflammatory cytokines and the proliferative protein associated with early childhood caries. These findings suggest that curcumin may influence host inflammatory and cellular responses involved in ECC progression. However, further experimental studies are required to validate these molecular interactions and confirm their biological significance.
Keywords: Early Childhood Caries; Curcumin; Molecular Docking; In-Silico Analysis; Inflammatory Cytokines; Interleukin-6; Tumor Necrosis Factor-alpha; Interleukin-1 beta; MCM-2 Protein; Oral Health Biomarkers.
How to cite this article: Joshy R, Ramesh R, Mahesh R. Structural Insights into Curcumin Interaction with Inflammatory Cytokines and Proliferative Protein Targets in Early Childhood Caries - An In Silico Docking Study. Int J Drug Deliv Technol. 2026;16(6s): 654-664; DOI: 10.25258/ijddt.16.6s.91
Source of support: None
Conflict of interest: None