Volume 6, Issue 1 (Avicenna Journal of Pharmaceutical Research, Jun 2025)
Avicenna J Pharma Res 2025, 6(1): 59-70 |
Back to browse issues page
Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:
Monsef F, Khedmatloo F, Taherkhani A. Natural Carotenoids Targeting Matrix Metalloproteinase-3: Implications for Caries Prevention. , Avicenna J Pharma Res. 2025; 6 (1) :59-70
URL: http://ajpr.umsha.ac.ir/article-1-115-en.html
URL: http://ajpr.umsha.ac.ir/article-1-115-en.html
1- Department of Restorative Dentistry, School of Dentistry, Hamadan University of Medical Sciences, Hamadan, Iran
2- Student Research Committee, Hamadan University of Medical Sciences, Hamadan, Iran
3- 3. Research Center for Molecular Medicine, Institute of Cancer, Hamadan University of Medical Sciences, Hamadan, Iran & Urology and Nephrology Research Center, Avicenna Institute of Clinical Sciences, Hamadan University of Medical Sciences, Hamadan, Iran
2- Student Research Committee, Hamadan University of Medical Sciences, Hamadan, Iran
3- 3. Research Center for Molecular Medicine, Institute of Cancer, Hamadan University of Medical Sciences, Hamadan, Iran & Urology and Nephrology Research Center, Avicenna Institute of Clinical Sciences, Hamadan University of Medical Sciences, Hamadan, Iran
Abstract: (18 Views)
Background: Dental caries, a pervasive chronic disease, arises from a complex interplay of cariogenic bacteria, dietary sugars, and host factors. Matrix metalloproteinase-3 (MMP-3), an enzyme detected in demineralized human dentin and bovine predentine, contributes to caries progression through its proteoglycan-degrading activity. This study aimed to evaluate a series of carotenoids for their potential to inhibit the MMP-3 active site.
Methods: A molecular docking analysis was performed using AutoDock 4.0 to estimate the binding affinity of 19 carotenoid compounds to the catalytic cleft of MMP-3. The specific binding modes and molecular interactions were subsequently analyzed and visualized using the Discovery Studio Visualizer. The results were compared with those of a positive control inhibitor, MBS.
Results: Three carotenoids, including astaxanthin, canthaxanthin, and capsanthin, displayed notably strong binding affinities, with free energy values (ΔGbinding) lower than -10 kcal/mol. Among these, astaxanthin was the most potent inhibitor. Interaction profiling indicated that capsanthin established the most extensive hydrophobic network, engaging five key residues, while canthaxanthin formed two stabilizing hydrogen bonds.
Conclusion: The findings suggest that astaxanthin, canthaxanthin, and capsanthin are promising natural compounds for inhibiting MMP-3. This positions them as potential candidates for novel therapeutic strategies to prevent dental caries progression.
Methods: A molecular docking analysis was performed using AutoDock 4.0 to estimate the binding affinity of 19 carotenoid compounds to the catalytic cleft of MMP-3. The specific binding modes and molecular interactions were subsequently analyzed and visualized using the Discovery Studio Visualizer. The results were compared with those of a positive control inhibitor, MBS.
Results: Three carotenoids, including astaxanthin, canthaxanthin, and capsanthin, displayed notably strong binding affinities, with free energy values (ΔGbinding) lower than -10 kcal/mol. Among these, astaxanthin was the most potent inhibitor. Interaction profiling indicated that capsanthin established the most extensive hydrophobic network, engaging five key residues, while canthaxanthin formed two stabilizing hydrogen bonds.
Conclusion: The findings suggest that astaxanthin, canthaxanthin, and capsanthin are promising natural compounds for inhibiting MMP-3. This positions them as potential candidates for novel therapeutic strategies to prevent dental caries progression.
Type of Study: Research |
Subject:
Special
Received: 2026/10/31 | Accepted: 2025/09/1 | Published: 2026/10/31
Received: 2026/10/31 | Accepted: 2025/09/1 | Published: 2026/10/31
Send email to the article author
| Rights and permissions | |
 |
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License. |
