Biological and molecular studies of phytoconstituents from Hordeum vulgare L. leaves: potential treatment for prostate (DU-145) and skin cancer (B16-F10) cell line

Abstract Barley, scientifically known as Hordeum vulgare ( H. vulgare ), is a versatile cereal grain that belongs to the family Poaceae. Barley has exhibited several pharmacological activities, including anti-diuretic, anti-malarial, anti-rheumatic, anti-dysentery, anti-diarrhoea, and in the treatment of gastrointestinal disorders. The objective of this study was to assess the antioxidant, anti-inflammatory, and cytotoxic properties of leaves of H. vulgare. Eight extracts were prepared by the Soxhlation and maceration method by using solvents like petroleum ether, chloroform, hydro-alcohol, and water. The antioxidant activity of H. vulgare leaves was analysed through the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, while the anti-inflammatory activity was assessed through protein denaturation, anti-protease, and anti-lipoxygenase assays. Extracts prepared from the Soxhlation method showed maximum antioxidant and anti-inflammatory activity so they were further screened for cytotoxicity against skin and prostate cancer cell lines. Chloroform extract of leaves of H. vulgare prepared by the Soxhlation method (HSC) showed prominent cytotoxicity against skin cancer compared to prostate cancer. To identify the phytoconstituents present in the HSC extract, an analysis was conducted using high-performance thin-layer chromatography (HPTLC) and gas chromatography–mass spectrometry (GC–MS) techniques. The analysis revealed the presence of 16 different compounds in the HSC extract. Subsequently, all 16 compounds underwent in silico modelling to further investigate their cytotoxic properties against skin cancer. Notably, octadecenoic acid emerged as the most prominent compound in terms of its efficacy against skin cancer by inhibiting mitogen-activated protein kinase (MAPK). Molecular docking simulation studies were carried out followed by dynamic simulation to confirm their thermodynamic stability. The simulation results revealed a strong binding affinity of octadecenoic acid against MAPK which concludes that octadecenoic acid is a potential inhibitor of MAP kinase activity and is used in the treatment of skin cancer.