Abstract

Oral squamous cell carcinoma (OSCC) is a prevalent cancer in the head and neck area, associated with high morbidity and mortality rates. Conventional therapy faces issues with adverse effects and drug resistance. Ocimum sanctum (OS), or holy basil, contains numerous bioactive phytochemicals and has potential anticancer properties; however, the molecular mechanisms behind its effects on OSCC remain unclear. This research investigates the molecular mechanisms of OS phytoconstituents in OSCC using a comprehensive computational approach. Includes target identification, molecular docking, network pharmacology, and pathway enrichment analysis. Key phytochemicals were identified through a thorough literature review and systematic database search. Molecular docking evaluation revealed binding affinity insights with OSCC-related targets. Network pharmacology clarified the interactions between compounds and targets, followed by enrichment analysis with Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathways. Gene expression analysis for hub genes was performed using The Cancer Genome Atlas (TCGA) datasets, along with promoter methylation analysis and Kaplan–Meier survival analysis to determine their prognostic significance. Findings show that phytochemicals strongly bind to targets linked to OSCC, affecting pathways involved in apoptosis, cell cycle regulation, and metastasis suppression. Molecular docking confirmed stable ligand-target interactions. TCGA’s analysis showed significant differential expression of hub genes, while promoter methylation examination indicated epigenetic modifications. The Kaplan–Meier survival analysis highlighted the prognostic importance of key genes. This study highlights the anticancer potential of OS in OSCC, reinforcing its therapeutic promise. Further validation using in vitro and in vivo methods is required.

Key words: Ocimum sanctum, Oral squamous cell carcinoma, Molecular docking, Network pharmacology, Phytochemicals, PI3K-AKT.