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

<i>Lagenaria siceraria</i> 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.