Exploring the Antioxidant and Antifungal Potential of Couroupita guianensis Aubl through in Vitro Assays, Molecular Docking, and Molecular Dynamics Simulations
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Abstract
Couroupita guianensis Aubl (cannonball tree) is a tropical plant known for its diverse bioactive constituents. The study evaluated the screening of phytochemicals, antifungal activity, and antioxidant potential of C. guianensis fruit extracts using experimental and in silico approaches. Fruit extracts were prepared using ethanol, methanol, ethyl acetate, and water. Phytoconstituents were identified by GC - MS. The scavenging activity of antioxidant was assessed using ABTS+ and DPPH+ radical-scavenging assays. Antifungal activity was evaluated against selected fungal strains, while molecular docking was used to examine interactions between identified compounds and fungal target proteins. The most promising complex was further investigated using molecular dynamics (MD) simulation. The extracts contained several bioactive compounds and exhibited concentration-dependent DPPH and ABTS scavenging activity at 5 - 100 μg/mL. The extracts also showed notable antifungal activity. Docking analysis demonstrated favorable interactions with Aspergillus niger endoglucanase and CYP51B, with binding energies ranging from -9.7 to -7.5 and -11.8 to -9.4 kcal/mol, respectively. Oxalic acid bis(6-ethyloct-3-yl) ester showed the most favorable binding profile. MD simulation further supported the stability of its interaction with A. niger endoglucanase. C. guianensis fruit extracts demonstrate promising antioxidant and antifungal properties, highlighting their potential as a source of bioactive compounds for further therapeutic investigation.
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