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DOI:
10.4314/tjpr.v17i1.7Keywords:
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Main Article Content
Molecular docking studies on rocaglamide, a traditional Chinese medicine for periodontitis
Abstract
Purpose: To undertake an in silico assessment of rocaglamide as a potential drug therapy for
periodontitis (dental arthritis).
Method: Lamarckian algorithm-based automated docking approach using AutoDock4.2 tool was
applied for calculating the best possible binding mode of rocaglamide to IL-23p19 and IL-17, the targets of anti-inflammatory drugs in periodontal disease.
Results: The top two interactions of rocaglamide with IL-17 (ΔG = -5.45 and -4.83 kcal/mol) were more spontaneous, and the physical interactions (two hydrogen bonds and one π-πbond) generated in the two IL-17- rocaglamide complexes were higher in number than in IL-23p14-rocaglamide complexes.
Conclusion: In silico analysis of rocaglamide, a known antimicrobial and anti-inflammatory agent, is a promising natural candidate for periodontitis therapy, and should be further subjected to in vitro and in vivo anti-periodontitis investigations.
Keywords: Periodontitis, Inflammation, Rocaglamide, Molecular docking, Lamarckian algorithm, IL- 23p19, IL-17
