Integrated phytochemical, antioxidant, and anti-inflammatory assessment of Lagenaria siceraria fruit extracts through in silico and in vitro exploration

Lagenaria siceraria is utilised for various therapeutic applications. This study evaluates phytochemicals in fruit extracts, assessing antioxidant and anti-inflammatory potentials. Different solvent polarities were employed for extract preparation, with methanol yielding the highest extractive value (39.03%). Antioxidant activities were assessed through DPPH and H2O2 assays, yielding IC50 values of 10.07 μg/mL (methanol) and 9.34 μg/mL (aqueous-methanol) for DPPH. High-performance thin-layer chromatography revealed that solvent polarity influences extract composition, while force degradation highlighted the sensitivity of extracts to pH variations. The UHPLC-QTOF-MS/MS analysis identified key phytocompounds and selected markers for in silico studies, showing promising binding affinities towards COX-I and COX-II. Notably, γ-Linolenic acid shows potential for blood-brain barrier permeability, and Anacardic acid exhibits favourable gastrointestinal absorption. Phyto sphingosine and γ-Linolenic acid are regarded as safe based on their high LD50 values and lack of toxicity.