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 Publisher Pubmed



Pourhajibagher M^{1, 2} ; Bahador A^{1, 2, 3} Show Affiliations
Source: Photodiagnosis and Photodynamic Therapy Published:2017

Abstract

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. © 2017 Elsevier B.V.