Multiomics and Molecular Docking Approaches to Elucidate Desmostachya bipinnata -Derived Multitargeting Agents for Oral Squamous Cell Carcinoma

Background Oral squamous cell carcinoma (OSCC) is a prevalent form of head and neck cancer characterized by aggressive behavior and a poor prognosis. Conventional therapies have demonstrated limited effectiveness, underscoring the need for innovative strategies that target the molecular mechanisms involved in OSCC progression. Multitargeting agents present a promising approach by simultaneously addressing several key pathways, potentially addressing issues of treatment resistance. Desmostachya bipinnata , a medicinal plant renowned for its anticancer properties, contains bioactive compounds that may serve as effective treatments for OSCC. Objectives This study aims to investigate the therapeutic potential of bioactive compounds from Desmostachya bipinnata in treating OSCC. It uses bioinformatics and molecular docking techniques to identify key molecular targets and pathways, evaluate compound binding affinities, and propose novel multitargeting agents for OSCC therapy. Materials and Methods This study aimed to explore the therapeutic potential of Desmostachya bipinnata compounds for OSCC using bioinformatics and molecular docking. Six of the 19 compounds screened were excluded due to toxicity, leaving 14 for further analysis. GeneCards, DisGeNet, and Gene Expression Omnibus (GEO) databases identified 3,278 OSCC-related genes, and SwissTargetPrediction predicted 221 targets. Protein–protein interaction and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis pinpointed significant hub genes. Molecular docking of four selected compounds (linoleic acid, kaempferol, daucosterol, stigmasterol-glucoside) with six key targets (MMP2, PTGS2, STAT3, MAPK1, MMP9, AKT1) revealed strong binding affinities, suggesting potential therapeutic efficacy. Results This study evaluated potential therapeutic compounds from Desmostachya bipinnata for OSCC through a comprehensive approach. After assessing the toxicity of 19 compounds, six were excluded due to predicted adverse effects, leaving 14 for further analysis. We identified 3,278 OSCC-related genes by integrating data from GeneCards, DisGeNet, and GEO databases. Using SwissTargetPrediction, we narrowed down 221 unique targets for these compounds and identified 95 common targets with OSCC genes. Protein–protein interaction analysis via STRING and Cytoscape, along with Molecular Complex Detection (MCODE), highlighted a significant gene cluster. Expression analysis with Gene Expression Profiling Interactive Analysis (GEPIA) led to the exclusion of low-expressing genes (IL6, MAPK3, ESR1, BCL2), focusing on MMP2, PTGS2, STAT3, MAPK1, MMP9, and AKT1, which are involved in cancer-related pathways. Molecular docking studies showed that linoleic acid, kaempferol, daucosterol, and stigmasterol-glucoside exhibit strong binding affinities to these targets, suggesting their potential as effective therapeutic agents. Activity predictions confirmed their antineoplastic properties, underscoring their potential utility in OSCC treatment. Conclusion The findings indicate that Desmostachya bipinnata compounds exhibit promising multitargeting activity against OSCC. The strong binding affinities and interaction profiles of these compounds with key OSCC-related targets support their potential as effective therapeutic agents. Further experimental validation is needed to confirm these results and explore the clinical applicability of these compounds in OSCC treatment.