From the chokeberry fruit products and by-products to health-promoting effects through multifaceted in vitro bioactivity evaluation and molecular docking studies

BACKGROUND: Polyphenolic-rich chokeberry extracts and juice could provide health benefits in humans. Moreover, by-products after processing stand out as a potential new source of valuable compounds. OBJECTIVE: The research aimed to evaluate in vitro bioactivity of chokeberry fruit extract, juice, and waste extract (material remaining after juice processing) based on their chemical composition and molecular docking analysis. METHODS: Spectrophotometric methods were used to determine the phenolics, anthocyanins, flavonoids, and proanthocyanins content in freeze-dried samples. Additionally, individual anthocyanins, flavonoids, and sugars were identified through HPLC analysis. The antioxidant capacity was tested using two in vitro methods and assessing antimicrobial activity. The effects of tyrosinase and acetylcholinesterase inhibition were examined using spectrophotometric methods. Molecular docking analysis identified the interaction of chokeberry components with the active sites of these enzymes. RESULTS: The waste extract exhibited the most robust antioxidant activity within the DPPH system. While bactericidal activity was absent across all chokeberry preparations, they demonstrated inhibitory effects on specific microbiological strains relevant to the gastrointestinal tract. Results revealed the chokeberry products’ ability to inhibit tyrosinase and acetylcholinesterase. Molecular docking confirmed the strong interactions between chokeberry compounds and these enzymes. CONCLUSION: The results indicate the potential of chokeberry products and by-products as valuable resources for pharmaceutical applications.