Antioxidant and anti-urease activities of Cardamine bulbifera: Insights from molecular docking and density functional theory studies

Abstract

Introduction

Cardamine bulbifera (L.) Crantz, commonly known as “Asian bittercress”, is a plant species widely distributed across Asia. It belongs to the Brassicaceae and has been traditionally used in medicinal applications. This study investigates the phytochemical composition, phenolic content, antioxidant properties, and anti-urease activity of C. bulbifera.

Methods

In this study, the aerial parts of the C. bulbifera were collected. The total polyphenol content of the extracts was determined using spectrophotometric methods, and its antioxidant and anti-urease activities were assessed. The chemical composition was characterised using gas chromatography-mass spectroscopic (GC-MS) analysis. Additionally, molecular docking studies explored potential interactions between the identified compounds and Helicobacter pylori CagA oncoprotein. Furthermore, Density Functional Theory (DFT) analysis provided valuable insights into the electronic properties of the main compounds.

Result

The total phenolic content of C. bulbifera extract was 225 ± 0.02 mg GAE/g extract DW, and the total flavonoid content was 62.64 ± 3.27 mg QE/g extract DW. The 2,2-Diphenyl-1-Picrylhydrazyl (DPPH) assay revealed an IC₅₀ value of 1.01 ± 0.04 mg/mL, indicating significant antioxidant activity. The IC₅₀ value for anti-urease activity was determined to be 2.74 ± 0.03 µg/mL, suggesting potent inhibition of urease enzyme activity. GC-MS analysis identified 15 bioactive compounds in the extract. Molecular docking studies highlighted Phenol, 3,5-bis(1,1-dimethylethyl) and 1-dodecanol as compounds with the highest binding affinity for the H. pylori CagA oncoprotein, suggesting potential therapeutic implications against H. pylori-related cancers. Additionally, DFT analysis emphasised these compounds' electronic properties and chemical reactivities, indicating their potential role in future pharmaceutical developments.

Conclusion

C. bulbifera exhibits rich phenolic and flavonoid content and significant antioxidant and intense urease inhibition activities. These findings suggest that C. bulbifera may offer potential therapeutic options for conditions related to H. pylori infections, including cancer. Further research is needed to explore its mechanisms of action and clinical applications in more detail.