Berberis turcomanica berries: an integrated evaluation of antioxidant, enzyme inhibitory, and antimicrobial activities, phytochemical profile and in silico analysis

Abstract

Berberis turcomanica, commonly known as the Turcoman Barberry, is a lesser-studied deciduous shrub of the Berberidaceae family, primarily distributed in Central Asia with its heartland in Turkmenistan. The extracts of the berries of Berberis turcomanica (BTB) were subjected to in vitro assays to assess antioxidant capacity (DPPH, ABTS, FRAP, CUPRAC), enzyme inhibitory activities (acetylcholinesterase, butyrylcholinesterase, tyrosinase, α-amylase, and α-glucosidase), antimicrobial potential (against selected bacterial and fungal strains), and cytotoxic effects on human HaCaT cell lines. Among the 28 chemical constituents analyzed using UHPLC-DAD-QqQ-MS/MS. The extracts exhibited strong antioxidant activity, supported by high total phenolic and flavonoid contents. Significant enzyme inhibition, particularly against tyrosinase and α-glucosidase, suggests potential applications in managing hyperpigmentation and diabetes. Both fruit extracts also exhibited promising antibacterial effects against several bacterial strains and moderate antifungal activity; however, the extracts demonstrated low cytotoxicity toward non-cancerous human keratinocyte HaCaT cells, with IC₅₀ values exceeding 400 µg mL⁻¹, indicating a favorable safety profile and good biocompatibility under the tested conditions. Molecular docking, MD simulation-based analyses, and DFT calculations provided supportive insights into the potential activities of selected individual compounds identified in the extracts, partially complementing the experimentally obtained findings. These results present the first detailed pharmacological and chemical investigation of B. turcmanica berries in two extraction methods and support their potential use as a multifunctional natural agent in pharmaceutical and nutraceutical applications.