Background: Chrysopogon zizanioides (L.) Roberty (vetiver) is a perennial medicinal grass with deep aromatic roots traditionally used for several ailments. Its root essential oil (CZEO) is rich in phytochemicals with documented antimicrobial, anti-inflammatory, and antioxidant activities. Although its anticancer potential remains underexplored, the complex phytochemical profile of CZEO positions it as a promising multi-target therapy, particularly for colorectal (CRC) and lung cancers where resistance and pathway redundancy often limit conventional treatments. Therefore, this study aimed to investigate the phytochemical composition and antiproliferative activity of CZEO from Qatar against colorectal (HCT-116) and lung (A549) cancer cells and to elucidate its molecular targets and mechanisms of action in CRC and lung cancer using network pharmacology and in silico approaches. Methods: CZEO was extracted by steam distillation and characterized using GC–MS. In vitro proliferation assays with HCT-116 colorectal and A549 lung cancer cells were conducted using the Alamar Blue assay. The ten most abundant phytochemicals identified by GC–MS were assessed for drug-likeness and ADMET properties and further analyzed through network pharmacology, molecular docking, and molecular dynamics (MD) simulations to elucidate the molecular targets and mechanisms underlying CZEO’s anticancer activity. Results: GC-MS profiling identified 40 compounds, predominantly sesquiterpenoids (93%), including khusimol, β-eudesmol, α-vetivone, and rosifoliol. CZEO inhibited cancer cell viability in a dose-dependent manner, with IC₅₀ values of 62.95 ± 2.19 µg/mL for HCT-116 and 167.82 ± 6.51 µg/mL for A549 cells, demonstrating greater potency against colorectal cancer. CZEO did not affect the growth of normal human neonatal fibroblasts (HDFn), suggesting potential selectivity for cancerous cells. ADMET predictions indicated favorable pharmacokinetics and low toxicity of CZEO’s top 10 abundant compounds (TACs). Network pharmacology revealed 373 and 394 overlapping gene targets between TACs and lung and colorectal cancer, respectively. The overlapping genes were used to construct a protein–protein interaction (PPI) network to identify hub genes. STAT3 and AKT1 consistently emerged as common top-scoring hub genes in both cancers. Molecular docking of TACs showed strong binding affinities of rosifoliol and α-vetivone to AKT1 (−6.20 and −5.93 kcal/mol, respectively) and STAT3 (−5.19 and −5.09 kcal/mol, respectively), surpassing reference inhibitors. MD simulations confirmed stable ligand–protein interactions and structural stabilization, particularly with α-vetivone. Conclusions: CZEO from Qatar exhibits potent antiproliferative activity against colorectal and lung cancer cells, supported by a sesquiterpenoid-rich phytochemical profile. Integrative computational analyses highlight AKT1 and STAT3 as key molecular targets, with rosifoliol and α-vetivone emerging as promising lead compounds. These findings support CZEO as a natural, multi-target anticancer agent, warranting further mechanistic and in vitro and in vivo validation.

Cabbage, a leafy vegetable that is widely consumed across the globe, holds a significant place within the Brassica family. For almost a century, its potential anti-thyroid effects have captured attention. The presence of compounds such as thiocyanate and goitrin in cabbage has been extensively investigated for their ability to impede sodium-iodide symporter and thyroid peroxidase (TPO) activities. The present study is focused on uncovering the active constituents in cabbage that could interact with TPO, while also examining their stability under cooking temperatures. Employing molecular docking and molecular dynamic simulation techniques, we quantified the binding strength of phytochemicals present in cabbage with the target. Out of the 60 compounds identified in cabbage leaves, only 18 exhibited docking scores surpassing those of the commercially available anti-thyroid drug, methimazole. These chosen compounds were studied for binding free energy and pharmacokinetic properties. A specific compound, gamma-Terpinene, classified as a monoterpene, emerged as noteworthy due to its alignment with all criteria and the highest observed binding free energy compared to others. Furthermore, we explored the stability of gamma-Terpinene at 373.15K (cooking temperature) and observed its susceptibility to degradation. This might contribute to the relatively diminished anti-thyroid effects of cabbage when consumed in cooked form. Consequently, our findings suggest that the consumption of cooked cabbage could be more conducive to maintaining normal thyroid function, as opposed to its raw counterpart. [GRAPHICS] .

Secondary metabolites in mangroves often interfere with RNA extraction yielding poor concentration and quality, which is unsuitable for downstream applications. As existing protocols yielded low-qu... METHOD SUMMARY This optimized RNA isolation method used a cetyltrimethylammonium bromide-based extraction buffer, separation by chloroform-isoamyl alcohol, and lithium chloride-sodium acetate preci... Graphical abstract