Evaluation of antibacterial potential of oxazole sulphonamide indole derivative against BspA of T.Forsythia using in silico molecular docking and ADMET prediction.

Main Article Content

N.Naveenaa
Parkavi Arumugam
Rajalakshmanan Eswaramoorthy

Keywords

Periodontitis, In-silico analysis, BspA protein, virulence factor, innovative technique, Tannerella forsythia

Abstract

Introduction: T. forsythia is an anaerobic gram- negative bacteria, is associated more frequently and/or in higher levels with various forms of the disease, including gingivitis, chronic and aggressive periodontitis.A surface as well as secreted protein BspA belonging to the leucine-rich repeat family was identified in T. forsythia.It is a surface molecule that binds both fibrinogen, and has been linked to bacterial colonization of the oral cavity.
Materials And Methods: The 2D structure of ASA compounds were made using Chem -Draw. The 3D structure of the protein was retrieved from protein Database Bank (2XS3). The protein and ligand preparation were done as per standard protocol. The SwissADME and PRO-Tox online server used for Statistical Analysis: ANOVA (p<0.05), the docking are compared with the clinically proven drug results molecule.
Results: The selected ligands 2,3,4show better interactions with the modeled protein within the binding sites. Ligands 2,3,4 obeys Lipinski‘s rule of 5 with low toxicity profile and gives better interaction score.
Conclusion: These ligands can be validated and can be used as it has better absorption and no cytotoxicity.So they can be further evaluated for using it as a potent drug for periodontitis. 

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