Virtual Screening To Identify Protein Targets In Aggregatibacter Actinomycetemcomitans Interacting With Berberine

Abstract

Introduction: Oral cavity hosts innumerable numbers of microorganisms which are associated with disease such as dental caries, periodontal and deep-seated infections. The resistance developed by these organisms against synthetic drugs have spurred interest towards using phytocompounds as an alternative to combat diseases caused by dental pathogens. Aggregatibacter actinomycetemcomitans is one such oral and systemic pathogen associated with aggressive forms of periodontitis and with endocarditis causing chronic localized infections.

Aim: To virtually screen and identify the protein targets of A. actinomycetemcomitans  interacting with berberine.

Materials and Methods: Computational tools such as STITCH v5.0 (16), VICMPred (17), VirulentPred (18), BepiPred v2.0 (19, 20) and pSORTb (21) were used to identify potential targets of A. actinomycetemcomitans interacting with the phytocompound berberine and the results obtained were analyzed

Results: The proteins 3-deoxy-D-manno-octulosonic-acid kinase, MerR family transcriptional regulator, nucleoid occlusion protein and DNA-binding transcriptional repressor FabR were found to be virulent. These proteins were either involved in the process of metabolism or cellular process.

Conclusion: The study identified molecular targets of berberine in A. actinomycetemcomitans which have to be further validated through experimental procedures to identify the effect of this drug in a physiological environment.