Anthocyanin-rich Berberis asiatica fruit extract: LC-MS based chemical profiling and evaluation of antimicrobial and antioxidant properties, and molecular docking study

Abstract

Aim: This study aimed to investigate the fruit of Berberis asiatica as a potential source of bioactive anthocyanins and to evaluate their antioxidant and antimicrobial properties with insights into molecular docking studies. Methods: Crude extracts were prepared using solvents of varying polarity and characterized by liquid chromatography-tandem mass spectrometry (LC-MS/MS) and Fourier-transform infrared spectroscopy (FT-IR) analyses. The total anthocyanin content was quantified, and antioxidant activity was assessed using the DPPH radical scavenging assay and total antioxidant capacity. Antimicrobial activity was evaluated against selected bacterial and fungal strains. Additionally, in silico molecular docking studies were performed to examine ligand-target interactions. Results: LC-MS/MS analysis identified eight compounds, including cyanidin-3-O-glucoside, cyanidin-3,5-diglucoside, malvidin-3-O-arabinoside, pelargonidin-3-O-glucoside, peonidin-3-O-glucoside, petunidin-3-O-glucoside, catechin, and epicatechin, indicating a pigment profile dominated by mono- and diglycosylated anthocyanins. The total anthocyanin content was 128.72 mg/g dry fruit, exceeding previously reported values for related species. Methanolic (80% v/v) and hydroalcoholic (50% v/v) extracts showed strong antioxidant activity (DPPH IC50 = 10.13 and 12.56 µg/mL, respectively), whereas nonpolar fractions were less active. At 200 µg/mL, these extracts exhibited significant antimicrobial activity, with inhibition zones up to 42 mm against Escherichia coli and 41 mm against Micrococcus luteus, along with antifungal effects against Aspergillus niger and Candida albicans. Docking studies revealed favorable binding energies (–7.3 to –8.0 kcal/mol) for key compounds against selected microbial and enzymatic targets. Conclusions: The findings demonstrate that Berberis asiatica fruit is a rich source of anthocyanin-based pigments with potent antioxidant and antimicrobial activities. These results highlight its potential as a sustainable source of multifunctional bioactive compounds for nutraceutical and therapeutic applications.