Volume 5, Issue 1 (Avicenna Journal of Pharmaceutical Research, Jun 2024)
Avicenna J Pharma Res 2024, 5(1): 18-26 |
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Moradi P, Rezaei M, Taherkhani A, Ghaemi Panahian F, Shayesteh S. Targeting Receptor Activator of Nuclear Factor-κB Ligand-Mediated Bone Resorption: Promising Natural Cinnamic Acid Candidates for Periodontitis Prevention and Therapy. Avicenna J Pharma Res 2024; 5 (1) :18-26
URL: http://ajpr1.umsha.ac.ir/article-1-27-en.html
URL: http://ajpr1.umsha.ac.ir/article-1-27-en.html
1- Department of Orthodontics, School of Dentistry, Hamadan University of Medical Sciences, Hamadan, Iran
2- Research Center for Molecular Medicine, Institute of Cancer, Hamadan University of Medical Sciences, Hamadan, Iran
3- Department of Restorative Dentistry, School of Dentistry, Dental Research Center, Hamadan University of Medical Sciences, Hamadan, Iran
4- Department of Periodontics, School of Dentistry, Hamadan University of Medical Sciences, Hamadan, Iran
2- Research Center for Molecular Medicine, Institute of Cancer, Hamadan University of Medical Sciences, Hamadan, Iran
3- Department of Restorative Dentistry, School of Dentistry, Dental Research Center, Hamadan University of Medical Sciences, Hamadan, Iran
4- Department of Periodontics, School of Dentistry, Hamadan University of Medical Sciences, Hamadan, Iran
Abstract: (138 Views)
Background and Objective: Periodontitis is a major chronic inflammatory disease of the oral tissues, which is driven by a complex interplay between dysbiotic plaque biofilms and the host immune response. Receptor activator of nuclear factor-κB ligand (RANKL) plays a significant role in the RANK/RANKL/osteoprotegerin pathway, leading to bone resorption and periodontitis. Therefore, RANKL is a promising therapeutic target for the treatment and prevention of periodontitis. This study aimed to evaluate the potential of a series of cinnamic acids to inhibit the RANKL functional inhibitory residues (FIR).
Methods: Molecular docking analysis was conducted using AutoDock 4.0 to estimate the binding affinities of ten cinnamic acids to the RANKL FIR (PDB: 3URF). The specific binding modes and molecular interactions were subsequently analyzed and visualized using Discovery Studio Visualizer.
Results: Three cinnamic acids showed strong binding affinities, namely cynarin, chlorogenic acid (CGA), and rosmarinic acid, with binding free energy values (ΔGbinding) below -10 kcal/mol. The most potent inhibitor among these compounds was identified as cynarin, with an inhibition constant in the picomolar range (ki=9.53 pM). The most extensive hydrogen bonding was observed with cynarin, as indicated by interaction profiling, with five H-bonds formed.
Conclusion: The findings suggest cynarin, CGA, and rosmarinic acid as promising natural compounds for RANKL inhibition. Therefore, these compounds are positioned as potential candidates for novel therapeutic strategies aimed at preventing periodontitis progression.
Methods: Molecular docking analysis was conducted using AutoDock 4.0 to estimate the binding affinities of ten cinnamic acids to the RANKL FIR (PDB: 3URF). The specific binding modes and molecular interactions were subsequently analyzed and visualized using Discovery Studio Visualizer.
Results: Three cinnamic acids showed strong binding affinities, namely cynarin, chlorogenic acid (CGA), and rosmarinic acid, with binding free energy values (ΔGbinding) below -10 kcal/mol. The most potent inhibitor among these compounds was identified as cynarin, with an inhibition constant in the picomolar range (ki=9.53 pM). The most extensive hydrogen bonding was observed with cynarin, as indicated by interaction profiling, with five H-bonds formed.
Conclusion: The findings suggest cynarin, CGA, and rosmarinic acid as promising natural compounds for RANKL inhibition. Therefore, these compounds are positioned as potential candidates for novel therapeutic strategies aimed at preventing periodontitis progression.
Keywords: Bone resorption, Cinnamica acid, Drug, Inhibitor, Periodontitis, Receptor activator of nuclear factor-κB ligand (RANKL)
Type of Study: Research |
Subject:
General
Received: 2024/06/30 | Accepted: 2024/06/30 | Published: 2024/06/30
Received: 2024/06/30 | Accepted: 2024/06/30 | Published: 2024/06/30
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