In silico identification of a therapeutic target for photo-activated disinfection with indocyanine green: Modeling and virtual screening analysis of Arg-gingipain from Porphyromonas gingivalis.
BACKGROUND
Porphyromonas gingivalis is a momentous bacterial etiological agent associated with periodontitis, peri-implantitis as well as endodontic infections. The potential advantage of Photo-activated disinfection (PAD) as a promising novel approach is the choice of a suitable target site, specific photosensitizer, and wavelength of light for delivery of the light from source to target. Since Arg-gingipain is a cysteine proteinase that is involved in the virulence of P. gingivalis, it was evaluated as a target site for PAD with indocyanine green (ICG) as a photosensitizer.


METHODS
In this study, we used a range of in silico strategies, bioinformatics tools, biological databases, and computer simulation molecular modeling to evaluate the capacity of Arg-gingipain.


RESULTS
The predicted structure of Arg-gingipain indicated that it is located outside the cell and has nine domains and 17 ligands, including two calcium ions and three sodium ions with positive charges which can be a site of interaction for anionic ICG.


CONCLUSION
Based on the results of this study, anionic ICG desires to bind and interact with residues of Arg-gingipain during PAD as a main site to enhance the yield of treatment of endo-periodontal lesions.
['Pourhajibagher|Maryam|M|', 'Bahador|Abbas|A|']
D018829:Adhesins, Bacterial D003198:Computer Simulation D003546:Cysteine Endopeptidases D004203:Disinfection D004305:Dose-Response Relationship, Drug D004307:Dose-Response Relationship, Radiation D004353:Drug Evaluation, Preclinical D000080867:Gingipain Cysteine Endopeptidases D007208:Indocyanine Green D008954:Models, Biological D058990:Molecular Targeted Therapy D010778:Photochemotherapy D017319:Photosensitizing Agents D016966:Porphyromonas gingivalis D016896:Treatment Outcome D014584:User-Computer Interface
in silico Photo-activated disinfection Indocyanine green Arg-gingipain Porphyromonas gingivalis Periodontitis Endodontic infections Bioinformatics