Computational approach to explore the therapeutic potential of Punica granatum L. leaf phytochemicals through molecular docking

Abstract

Punica granatum L. (Pomegranate) is a well-known medicinal plant, traditionally used for its broad spectrum of therapeutic properties. This study employed an in silico molecular docking approach to investigate the binding potential of bioactive compounds reported from Punica granatum leaves against selected target proteins. Molecular docking was conducted using ArgusLab to obtain binding affinities and interaction profiles with the active sites of the target proteins. The docking results revealed that several compounds, particularly compound 6 (Hexadecane) and compound 7 (Benzene, (1-butylheptyl)), exhibited strong binding affinities and favorable interactions, suggesting potential inhibitory activity. These findings provide a computational basis for further in vitro and in vivo validation of Punica granatum leaf compounds as promising candidates for drug development.