Advancing global research on Datura stramonium L.: Integrative in vitro antifungal, antioxidant, and in silico molecular docking studies

Plant-based drugs are vital in modern medicine due to their effectiveness, lower side effects, and potential in treating chronic diseases and infections. Datura stramonium L. , a plant long recognized for its therapeutic properties, was investigated in this study to further explore its potential antioxidant and antifungal effects. The study aims to optimize ethanolic extracts from D. stramonium L. leaves to evaluate their antifungal and antioxidant properties using Disc diffusion method and DPPH free radical scavenging assay. Additionally, the bioactive compounds within the extracts were identified through GC–MS analysis and subsequently screened using molecular docking studies by docking the identified constituents with selected proteins of fungus candida albicans. The antifungal activity of the extract was tested against the fungus C. albicans ATCC10231 strain using a disc diffusion assay, with fluconazole serving as the positive control for determining the MIC. The extract exhibited maximum potency at 250 µg/mL and an MIC of 50 µg/mL. In the DPPH scavenging assay, the ethanolic leaf extract of D. stramonium L. demonstrated an IC 50 value of 146.69 ± 8.46 μg/mL. GC–MS analysis identified two major constituents: Heneicosane and Heptadecane, 2,6,10,15-tetramethyl. These compounds were further evaluated via molecular docking studies. Docking simulations with mannose-binding lectin proteins (1IYL, 1AI9) and aspartic protease proteins (1ZAP, 2H6S) of C. albicans showed that both phytoconstituents effectively bound to the target proteins, with the highest binding affinity observed for the 1ZAP protein. The findings of this study demonstrate the significant antifungal activity of D. stramonium L. against the ATCC10231 strain of C. albicans , along with notable antioxidant effects, likely attributed to the identified phytoconstituents. These results suggest a promising potential for synthesizing derivatives to enhance the efficacy of these bioactive compounds.