Phytochemical, in silico, and in vitro studies of wheatgrass (Triticum aestivum L.) juice powder

Wheatgrass (Triticum aestivum L.) is a functional food rich in phenolic compounds with demonstrated antioxidant and potential anticancer properties. Its phenolic compounds, vitamins, minerals, and enzymes are the main contributors to its positive health effects. In this study, the phenolic profile of wheatgrass juice powder was determined by HPLC-DAD, its antioxidant capacity was measured by DPPH and total phenolic content assays, and its cytotoxic effect on the MCF-7 breast cancer cell line was assessed using the MTT protocol. For in silico studies, the 3D structures of identified compounds (catechin, caffeic acid, coumarin, esculetin, quercetin, ellagic acid, and apigenin) were optimized using the DFT/B3LYP/6-311 + + G(d, p) method. Their interactions with selected cancer-related targets (estrogen receptor, epidermal growth factor receptor, IkB kinase beta, C-X-C chemokine receptor type 4) and antioxidant-associated targets (superoxide dismutase, catalase, Kelch-like ECH-associated protein 1) were investigated via molecular docking simulations. The pharmacokinetic and toxicological profiles of all the compounds were estimated via ADMET analysis. This integrative study demonstrated that wheatgrass juice powder possesses antioxidant and antitumor properties, mediated at least in part via the inhibition of factors with roles in cancer and oxidative stress.