Tannin derived from Uncaria gambir Roxb. as potential Enterococcus faecalis UDP-N-Acetylenolpyruvoyl-Glucosamine Reductase (Mur Benzyme) inhibitor: In-silico antibacterial study

The high prevalence of pulp and periapical disease is an important problem for dental and oral health in dentistry. Treatment of pulp and periapical disease is generally carried out utilizing root canal treatment, but the results of the treatment are often not as expected. Enterococcus faecalis is a bacterium that plays a role in the failure of root canal treatment. E. faecalis are Gram-positive bacteria that use the Muramidase B (MurB) enzyme in the biosynthesis of peptidoglycan, which will build bacteria cell walls and play an important role in protecting bacteria. Gambir (Uncaria gambir Roxb.) is an herbal plant that is used in the field of medicine and contains tannin compounds that have antibacterial activity. The purpose of this study was to predict the antibacterial activity of Gambir extracts against the MurB enzyme compared with chlorhexidine through in silico approach. The Mur B enzyme was obtained from the Protein Data Bank (PDB), and the structure of the compound (tannins and chlorhexidine) was obtained from Pubchem. Using Auto dock tools from Pyrx software for docking between the two compounds (tannin and chlorhexidine) with the MurB enzyme, and visualize using Pymol and 3D analysis using Biovia. The results showed that tannins had a binding affinity of more than -7.4 kcal.mol^-1 to the MurB enzyme and chlorhexidine had a higher binding affinity than tannins. Both tannins and chlorhexidine have hydrogen bonds with the same three amino acids, that is ARG 159, GLY 123, and ASN 233. The results showed that tannins interacted with the MurB enzyme and could inhibit the action of the MurB enzyme.