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 , 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, IL23p19, This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest