Computational Studies on Recent Congeners of Fluoroquinolones and Nitroimidazoles for Their Use in Periodontal Therapy.

Background: Periodontitis is a slow progressing infection and has profound systemic implications. The influence of various therapeutic drugs to inhibit inflammation and promote bone regeneration has been studied. Introduction of newer congeners of older drugs necessitates testing the efficacy of newer drugs for the said use.

Aim: The aim was to determine the effectiveness of newer nitroimidazoles and fluoroquinolones for controlling and eliminating periodontal pathology by binding to the targets.

Methods And Material: A total of 12 drugs were selected, and the chemical structure drugs used were retrieved form PubChem and development of 2d and 3d structures was done using chem draw software. Targets used were Gingipain K, FimA, Interleukin-1β, and Estrogen Receptor β. AutoDock version 4 software was used for in silico docking simulations. The binding free energy, inhibition constant, electrostatic energy, intermolecular energy, and total interaction surface are all provided by the docking tool. In this paper, the optimal docking pose for each target is chosen and presented.

Results: From the results of the study, it can be observed that gatifloxacin and ciprofloxacin have more affinity and interactions with all four targets were analyzed.

Conclusions: This study has effectively tested nitroimidazoles and fluoroquinolones comparatively and proposed that fluoroquinolones are more effective for blocking periodontitis.