Computational Identification of Phytochemical Inhibitors Targeting Head and Neck Cancer–Related Genes

Head and neck squamous cell carcinoma (HNSCC) is the sixth most common cancer worldwide. In this study HNSCC gene chosen as a target against phytochemicals inhibiting characteristics. Based on NPACT database and ADMET analysis sixteen different phytochemicals screened. GeneCards, Ensembl, and DisGenNet databases used to identify and select 132 overlapping genes associated with HNSCC. Through STRING database used for protein-protein interaction among the selected genes which further narrow down to 10 hub genes screened by Cytoscape’s plugin Cytohubba and maximal clique centrality (MCC) scoring method. The genes having maximum MCC score (PIK3CA, SRC, and EGFR) selected for the molecular docking analysis with the 16 phytochemicals using Molecular Operating Environment (MOE) docking tool. The promising complexes from molecular docking analysis subjected to the molecular dynamic simulation analysis at 100 ns using Schrödinger’s Desmond module. In our study maximum stability and interactions among SRC – sanggenon M complex, moderate stability and instability among PIK3CA – sanggenon M and EGFR – arteglasin A complexes while very low stability and zero interactions observed among EGFR – xanthinin complex. MD (molecular dynamics) analysis show maximum result against sanggenon M which as potential inhibitor and therapeutic agent for HNSCC. This study reports the novel impact of sanggenon M in inhibiting the head and neck cancer and its potential in anti-cancer therapeutics. Further in-vitro and in-vivo studies are required for the validation of this finding.