In vitro screening and computational modeling of antioxidant compounds in kiwi (Actinidia deliciosa)

The pharmaceutical and food sectors have increasingly recognized the medicinal value of the kiwi plant, leading to extensive research on its bioactive constituents. Kiwi are rich in alkaloids, flavonoids, and phenolic compounds that exhibit strong antioxidant properties by inhibiting oxidative damage to biomolecules. The present study investigates the antioxidant potential of commercially available kiwi-based products correlates the findings with existing literature. Phytochemical screening was conducted on the basis of previous studies to identify antioxidant compounds. In silico analysis identified three key molecular targets such as MICB, TNF, and CD209 using the STRING database. Bioactive compounds reported from kiwi and papaya leaves were subjected to molecular docking, revealing chlorogenic acid (-3.87 kcal/mol), epigallocatechin (-5.54 kcal/mol), and kaempferol (-1.89 kcal/mol) as top candidates showing good binding affinities against prioritized target CD209, MICB and TNF, respectively. Molecular dynamics simulations and ADMET profiling, highlighted their therapeutic potential which need to be further validated using in vitro and in vivo studies.