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.

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.

Antioxidant activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors.

Sesame (Sesamum indicum) is abundant in a diverse range of lignans, including sesamin, and γ-tocopherol, constituting a cluster of bioactive phenolic compound used for food and medicinal purposes. Cardiovascular diseases remain a leading global health challenge, demanding vigilant prevention and innovative treatments. This study was carried out to evaluate the effect of plant mediated SeNPs on sesame metabolic profile and to screen and check the effect bioactive compounds against CVD via molecular drug docking technique. Three sesame germplasms TS-5, TH-6 and Till-18 were treated with varying concentrations (10, 20, 30, 40 and 50 ppm) of plant-mediated selenium nanoparticles (SeNPs). There were three groups of treatments group-1 got only seed pretreatments of SeNPs, Group-2 with only foliar applications of SeNPs and Group-3 with both seed pretreatments and foliar applications of SeNPs. It was found that plants treated with 40 ppm of SeNPS in group 3 exhibited the highest total phenolic and flavonoid content. Total phenolic content at T4 was highest for TS-5 (134%), TH-6 (132%), and Till-18 (112%). LCMS analysis revealed a total of 276 metabolites, with phenolics, flavonoids, and free fatty acids being most abundant. KEGG analysis indicated enrichment in free fatty acid and phenylalanine tryptophan pathways. ADMET analysis and virtual screening resulted in total of five metabolic compounds as a potential ligand against Hemoglobin beta subunit. Lowest binding energy was achieved by Delta-Tocopherol (-6.98) followed by Lactoflavin (-6.20) and Sesamin (-5.00). Lipinski rule of five revealed that all the compounds completely safe to be used as drug against CVD and specifically for HBB. It was concluded that bioactive compounds from sesame could be an alternative source of drug for CVD related problems and especially for HBB.

Effect of Phytosynthesized Selenium and Cerium Oxide Nanoparticles on Wheat (Triticum aestivum L.) against Stripe Rust Disease.

In this study, selenium nanoparticles (SeNPs) and cerium oxide nanoparticles (CeONPs) were synthesized by using the extract of Melia azedarach leaves, and Acorus calamusas rhizomes, respectively, and investigated for the biological and sustainable control of yellow, or stripe rust, disease in wheat. The green synthesized NPs were characterized by UV-Visible spectroscopy, scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), and X-ray diffraction (XRD). The SeNPs and CeONPs, with different concentrations (i.e., 10, 20, 30, and 40 mg/L), were exogenously applied to wheat infected with Puccinia striformis. SeNPs and CeONPs, at a concentration of 30 mg/L, were found to be the most suitable concentrations, which reduced the disease severity and enhanced the morphological (plant height, root length, shoot length, leaf length, and ear length), physiological (chlorophyll and membrane stability index), biochemical (proline, phenolics and flavonoids) and antioxidant (SOD and POD) parameters. The antioxidant activity of SeNPs and CeONPs was also measured. For this purpose, different concentrations (50, 100, 150, 200 and 400 ppm) of both SeNPs and CeONPs were used. The concentration of 400 ppm most promoted the DPPH, ABTS and reducing power activity of both SeNPs and CeONPs. This study is considered the first biocompatible approach to evaluate the potential of green synthesized SeNPs and CeONPs to improve the health of yellow, or stripe rust, infected wheat plants and to provide an effective management strategy to inhibit the growth of Puccinia striformis.

Silane-Grafted MXene (Ti3C2T X ) Membranes for Enhanced Water Purification Performance.

The current communication describes the modifications of MXene (Ti3C2T x ) with silane grafting reaction for membrane preparation for enhanced water purification. The MXene was successfully grafted with n-octadecyltrichlorosilane (MODCS), n-octyltrichlorosilane (MNOCS), and triphenylchlorosilane (MTPCS) in order to make a hydrophobic MXene that could be able to bind with the organic matrix/polymers. The modified MXenes were transformed into thin membranes by forming an MXene/polyvinyl alcohol (PVA) composite over a filter paper support, that is, MCE (mixed cellulose ester filter paper). MXene membranes were also formed without the MCE support by using PVA and glutaraldehyde (PVA/GA) where GA was used as a cross-linker to stabilize PVA and make it water-resistant. The conditions of membrane formation were optimized to investigate optimum compatible conditions with the modified materials. The resulting membranes were tested for the removal of various organic pollutants that included mesitylene (or trimethylbenzene); polyaromatic hydrocarbons (chrysene, as a model); biphenyl; bisphenol A; benzene, toluene, ethylbenzene, and styrene; methylene blue; and Sudan II dyes. The MTPCS PVA/GA cross-linked membrane showed the best results for a pollutant removal efficiency up to 98%. Overall, all six types of membranes showed the removal efficiency in the range of 52-98%. It was observed that the membrane exhibits reusability up to five cycles.