LCMS Based Untargeted Metabolic Profiling Revealed a Strong Association of Nanoselenium Treated Sesame (Sesamum indicum) Seed Bioactive Compounds as Novel Potential Disease Targets- A Nano-bioinformatics Approach.

ABSTRACT

The convergence of nanotechnology with bioinformatics and the study of plant secondary metabolites hold remarkable potential for transformative scientific breakthroughs. Synergy enables a deeper understanding of the biosynthesis and functions of plant secondary metabolites, unlocking avenues to engineer novel applications in areas like pharmaceuticals, agriculture, and sustainable materials. The present study was conducted to check the effect of plant-mediated selenium nanoparticles to improve the bioactive compounds in sesame. Three varieties of sesame (TS-5, TH-6, and Till-18) were sown and got treated with different concentration of selenium nanoparticles. On the basis of antioxidant, biochemical, and physiological parameters, best performing seed samples from crop were selected and subjected to UHPLC analysis. From all 276 identified metabolites, the top 20 differentially expressed bioactive, medicinally important compounds were subjected to Swiss target prediction, KEGG, and Metascape analysis to reveal drug targets, gene targets, cell targets, and disease targets. Swiss target prediction revealed that most of the drug targets had kinases as the highest target in all the bioactive metabolites, followed by nuclear transporters, cytochrome P450, and proteins associated with electrochemical channels. Metascape analysis revealed that most of the compounds had highest enrichment in non-canonical activation of NOTCH3 followed by regulation of hormone levels. Furthermore, DisGeNET analysis revealed that most of the metabolites had strong association with impaired glucose tolerance followed by myocardial ischemia and neuralgia. Tissue and cell accumulation analysis by PaGeneBase revealed the highest accumulation in the small intestine, colon, ovary, and DRG cells. The study concluded that selenium nanoparticles has an ability to improve certain medicinally important metabolites in sesame, coupled with bioinformatics tools which revealed a great insight into the potential of those compounds, and the information can further be used in future studies.