COMPUTATIONAL ANALYSIS, IN SILICO TOXICITY PREDICTION AND IN VITRO ANTIMICROBIAL EFFICACY OF ZINGIBER OFFICINALE ROSC. EXTRACT AGAINST PORPHYROMONAS GINGIVALIS

Abstract

Objective: This study aimed to determine the molecular activity, toxicity prediction  and in vitro antimicrobial efficacy of Zingiber officinale Rosc Extract.

Methods: The molecular docking method was used to evaluate the antibacterial activity of the main compounds in Zingiber officinale by examining their interaction with DNA Gyrase IIb and Topoisomerase II. Chemical toxicity analysis was conducted using pK-CSM, SwissADME, and Pro-Tox II methodologies. Zingiber officinale rhizome was extracted via maceration, and its phytochemical content was determined. An in vitro antibacterial study against P. gingivalis was performed by measuring the inhibition zone using digital slide calipers and the disk diffusion method.

Results: The in silico toxicity test of the main components from Zingiber officinale revealed that gingerol, shogaols, and paradols have predicted LD50 values of 250 mg/kg, 687 mg/kg, and 2580 mg/kg, respectively, placing them in toxicity classes 3, 4, and 5. Their average similarity is 100% for gingerol and shogaols, and 87.52% for paradols, with prediction accuracies of 100% and 70.97%. Molecular docking indicated that gingerol, shogaols, and paradols inhibit DNA gyrase B and Topoisomerase II, which are involved in bacterial regeneration. The inhibition zones for concentrations of 60%, 40%, 20%, and 10% averaged 22.87mm, 18.5mm, 14.5mm, and 11.31mm, respectively, with Minimum Inhibitory Concentration (MIC) values of 10% and Minimum Bactericidal Concentration (MBC) values of 40%, showing the highest inhibition zone at 60%.

Conclusion: Zingiber officinale rhizome extract showed growth inhibition activity of Porphyromonas gingivalis ATCC®33277™