Abstract
BACKGROUND: Radiotherapy is one of the gold standards of cancer management and oral mucositis is a common adverse effect of radiation therapy. Radiation mucositis is mediated by inflammasomes such as nucleotide-binding domain, Lucin rich containing family pyrin domain-containing 3 (NLRP-3), NLRP-6, NLRP-12, interferon-inducible protein (AIM-2), and inflammatory mediators such as interleukin 1 beta (IL1-β). Although there are several strategies for management of the condition, traditional medicines with anti-inflammatory properties such as Yogaraja Guggulu has been less explored. The study was conducted to assess if phytochemicals of Yogaraja Guggulu could target NLRP-3, NLRP-6, NLRP-12, AIM-2, IL1-β, and thereby its role in adjunctive management of radiation-induced oral mucositis. METHODS: Preparation of protein structures was done with retrieved 3D structures of target proteins (NLRP-3, NLRP-6, NLRP-12, AIM, and IL1-β) from the protein data bank (PDB) after which water molecules were removed and conversion of protein coordinates to PDBQT format was done with using python prescription virtual screening tool (PyRx). For the preparation of ligand structures, 25 phytochemical compounds from Yogaraja Guggulu were selected based on Lipinski's rule of 5 and retrieval of ligand structures in spatial data file format was done with PubChem Compound Database. PyRx (AutoDock Vina) tools to conduct docking studies. Postdocking analyses were done with Discovery Studio Biovia 2017 to analyze binding sites, hydrogen-bond interactions, hydrophobic interactions, and bonding lengths. RESULTS: The results showed that the phytochemicals had a high affinity for these target proteins, suggesting potential anti-inflammatory effects. CONCLUSION: Yogaraja Guggulu may be a useful adjunct in the management of radiation-induced oral mucositis due to its anti-inflammatory properties.