Outer membrane protein 100 of Aggregatibacter actinomycetemcomitans act as a biopharmaceutical target for photodynamic therapy: An in silico analysis

Background: Periodontitis is a polymicrobial, chronic, and degenerative disease that can lead to destruction of the teeth-supporting tissues and eventually to loss of teeth.Aggregatibacter actinomycetemcomitans is predominantly associated with periodontal diseases. Outer membrane protein (Omp) 100 is a more important virulence factor of A. actinomycetemcomitans due to the effect of adhesion and invasion into human gingival epithelial cells. Attachment of A. actinomycetemcomitans inhibition is significant in the treatment process. Methods: We evaluated the capacity of Omp100 in A. actinomycetemcomitans as a novel target for photo dynamic therapy (PDT) using a range of bioinformatic tools. In silico analysis was used to predict molecular modeling, the hierarchical nature of protein structure and backbone, and sub-cellular localization. Results: The results showed that Omp100 is most similar to thiamine-phosphate pyrophosphorylase [Haemophilus influenzae PittGG], with a 74% similarity. The predicted structure of Omp100 displayed that it is a protein with positive charge (10.4) in pH 7 and alpha helix dominates other secondary structures located outside the cell. Protein-protein interaction network showed that Omp100 interacted with extra cellular matrix protein adhesion, glycoside hydrolase, Omp 64, phospholipase D/Transphosphatidylase, Flp pilus assembly protein, and heme acquisition system receptor. Conclusion: According to the results, anionic indocyanine green tends to interact with Omp100 during PDT as a major target. (C) 2016 Elsevier B.V. All rights reserved.