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.