Molecular docking studies, in vitro-brine shrimp lethal assay and antibacterial assessment of embelin, vilangin and phenyl vilangin against endodontic pathogen, Enterococcus faecalis

Autor: Malli Sureshbabu Nivedhitha, S. Rajesh Kumar, S. Jayalakshmi, J. Irshad Ahamed, K. Narendran, Ethirajan Sukumar
Rok vydání: 2021
Předmět:
Zdroj: Research on Chemical Intermediates. 47:4855-4878
ISSN: 1568-5675
0922-6168
DOI: 10.1007/s11164-021-04559-8
Popis: Complete debridement and disinfection of the root canal system are the primary requirement for successful endodontic treatment. Enterococcus faecalis is the most commonly found organism in a high percentage of root canal failures as a single organism or as a major component of the flora. Primary goal of this study is to assess the antibacterial effect of phytochemical agents namely embelin, vilangin and phenyl vilangin, respectively, against E. faecalis. And this is the first time that these materials are reported for antibacterial activity against the pathogen, E. faecalis. Our second goal is to predict the interaction between the active structure and the protein in the binding mode, and the third goal is to screen for cytotoxicity by brine shrimp lethality bioassay. All the compounds showed low to elevated level of antibacterial activity. Particularly, compound embelin, as well as its combination with NaOCl in the ratio 1:1, exhibits zone of inhibition value of 29 ± 0.89 and 32 ± 0.98 mm at a concentration of 80 µL and the MIC value of embelin was found to be 78.10 µg/mL. All the compounds exhibit low toxicity to high toxicity. The LC50 value of tested compounds was in the range of 17.5–80.0 µL with respect to positive control (vincristine sulphate). The result of lethality reveals the phenyl vilangin exhibits very minimal toxicity even under higher concentration, and in future, it may be investigated further for biocompatibility studies. The results of molecular docking reveal that embelin showed good interaction against 2JER protein with a higher binding energy value of − 7.2. Hence, these finding reveals that embelin and phenyl vilangin may be used as root canal irrigants in future.
Databáze: OpenAIRE
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