Antioxidant and Antiulcerogenic Potential of Aloe barbadensis and Carica papaya: An Integrated Phytochemical, In Vitro and In Silico Study

Abstract

Purpose: This study aimed to evaluate the antioxidant and antiulcerogenic potential of ethanolic extracts from Aloe barbadensis gel (AEE) and Carica papaya seeds (CEE) through integrated phytochemical analysis and computational modeling. Methods: The phytochemical composition was characterized using Gas Chromatography-Mass Spectrometry (GC-MS). Antioxidant activity was assessed via DPPH, ABTS, FRAP, hydroxyl, and nitric oxide radical scavenging assays. Molecular docking against the H⁺/K⁺ ATPase target was performed to identify antiulcerogenic leads, followed by ADME, toxicity, and biological activity prediction (PASS) profiling. Results: GC-MS revealed distinct phytoconstituents, with CEE exhibiting higher antioxidant capacity in all assays. Molecular docking identified two lead compounds: 9,12,15-Octadecatrienoic acid, ethyl ester from AEE and 2,5-Pyrrolidinedione,1-(phenylmethyl)- from CEE, both showing superior binding affinity and stability compared to omeprazole. ADME analysis indicated favourable drug-likeness for the pyrrolidinedione derivative. PASS predictions suggested complementary mechanisms: the fatty acid ester for antiulcer and anti-H. pylori activity, and the pyrrolidinedione for anti-inflammatory and urease inhibition. Conclusion: The findings scientifically validate the traditional use of both plants, identifying specific lead compounds with high potential as multi-targeted antiulcer agents, warranting further investigation for drug development.