title: Outer membrane protein 100 of Aggregatibacter actinomycetemcomitans act as a biopharmaceutical target for photodynamic therapy: An in silico analysis.
abstract: 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 photodynamic 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 extracellular matrix protein adhesion, glycoside hydrolase, Omp 64, phospholipase D/Transphosphatidylase, Flp pilus assembly protein, and heme acquisition system receptor.
  
  
  CONCLUSIONS
  According to the results, anionic indocyanine green tends to interact with Omp100 during PDT as a major target.
authors.affiliation: Dental Research Center, Dentistry Research Institute, Tehran University of Medical Sciences, Tehran, Iran; Department of Microbiology, School of Medicine, Tehran University of Medical Sciences, Tehran, Iran.
authors.forename: Maryam
authors.initials: M
authors.lastname: Pourhajibagher
authors.affiliation: Dental Research Center, Dentistry Research Institute, Tehran University of Medical Sciences, Tehran, Iran; Department of Microbiology, School of Medicine, Tehran University of Medical Sciences, Tehran, Iran; Laser Research Center, Dentistry Research Institute, Tehran University of Medical Sciences, Tehran, Iran. Electronic address: abahador@sina.tums.ac.ir.
authors.forename: Abbas
authors.initials: A
authors.lastname: Bahador
mesh_terms: D016976:Aggregatibacter actinomycetemcomitans / Q000187:drug effects / Q000378:metabolism*; D001425:Bacterial Outer Membrane Proteins / Q000737:chemistry / Q000187:drug effects / Q000378:metabolism*; D003198:Computer Simulation; D015195:Drug Design; D008954:Models, Biological; D058990:Molecular Targeted Therapy / Q000379:methods*; D010778:Photochemotherapy / Q000379:methods*; D017319:Photosensitizing Agents / Q000737:chemistry / Q000493:pharmacokinetics* / Q000627:therapeutic use; D025941:Protein Interaction Mapping / Q000379:methods
chemical_list: D001425:Bacterial Outer Membrane Proteins; D017319:Photosensitizing Agents
keywords: Aggregatibacter actinomycetemcomitans; Bioinformatic; In silico; Indocyanine green; Outer membrane protein 100; Periodontitis; Photodynamic therapy