Integrated Target Protein Analysis and Molecular Docking of Phytochemicals against Proteogenomic Biomarkers of Throat Cancer

Abstract

Throat cancer progression is influenced by complex proteogenomic alterations that regulate cell proliferation, apoptosis resistance, and metastatic signaling. This study integrates bioinformatics-driven target identification with molecular docking to evaluate phytochemicals against prioritized throat cancer biomarkers. Differentially expressed genes and proteins were identified through curated database mining and pathway enrichment analysis to select clinically relevant targets. Protein structures were retrieved or modelled and validated prior to docking analysis. Selected phytochemicals with reported anticancer potential were screened computationally to assess binding orientation, interaction stability, and predicted affinity profiles. Active-site mapping and interaction analysis were incorporated to evaluate hydrogen bonding, hydrophobic interactions, and potential inhibitory mechanisms. The study framework aims to generate a prioritized list of plant-derived bioactive candidates targeting key oncogenic proteins for further experimental validation. This integrative proteogenomic–computational strategy supports rational phytochemical-based drug discovery in head and neck oncology and contributes to precision-targeted therapeutic development.