Abstract 2299 "Exploring the Therapeutic Potential of A. Wilkesiana: A Multi-Faceted Investigation into Antinociceptive, Anti-inflammatory, and Antifungal Properties with Molecular Docking Insights"

Fungal infections in humans present a considerable health threat, necessitating effective antifungal interventions. This study comprehensively assesses the analgesic and anti-inflammatory effects of A. Wilkesiana leaf extract and its fractions, determines the phytochemical composition, evaluates safety profiles, and investigates their impact on hematological, lipid, liver, and renal parameters in rat models. Simultaneously, the research delves into the binding affinities of phytoconstituents from A. wilkesiana and a reference ligand with the lumazine synthase receptor (2JFB) in Candida albicans through molecular docking simulations. Acknowledging the challenge of developing antifungal drugs with selective toxicity, the investigation targets the riboflavin biosynthesis pathways, absent in the human host, making them potential anti-infective targets. Phytoconstituents were sourced from A. wilkesiana, and the lumazine synthase receptor (2JFB) was obtained from the Protein Data Bank. Molecular docking simulations, utilizing AutoDock tools, Chimera 1.11.2, and Chem3D software, revealed promising phytoconstituents (Neo-xanthine, Brevifolin carboxylic acid, Caffeine, and Cholesterol) with significant binding energy values (-2.78 kcal/mol ± 0.26, -2.53 kcal/mol ± 0.58, -2.40 kcal/mol ± 0.07, and -2.38 kcal/mol ± 0.15). The lower binding energy suggests increased binding affinity, indicating the potential of these phytoconstituents as inhibitors of C. albicans' lumazine synthase receptor. Further in silico or in vitro investigations are warranted to evaluate their antifungal potentials. Additionally, the study highlights analgesic and anti-inflammatory effects, supported by observed changes in hematological and lipid parameters. Safety is noted at lower doses, but toxicity signs appear at higher doses. Chromatographic fractions demonstrate differential effects on various parameters, with the chloroform-ethylacetate fraction exhibiting the highest analgesic activity. Histological assessments unveiled distinct lesions in the liver and kidney tissues.