Abstract
Panax ginseng has been used as a traditional Oriental medicinal herb. This research investigates the potential of ginsenosides, bioactive phyto compounds derived from ginseng, as ligands of the solute carrier (SLC) family, including SLC3A2, SLC7A6, SLC7A11, SLC7A5, SLC7A8, SLC43A1, LCN2, SLC7A9, SLC7A7, and SLC7A10 proteins-which are overexpressed in various cancers and linked to metastasis. Using molecular docking (MD), ginsenosides (Km, Ro, compound K (CK), Rk1, and Ra1) with high binding affinities to SLC3A2 were identified, exhibiting binding energies of -9.3, -9.1, -8.7, -8.0, and -7.7 kcal/mol, respectively. Further molecular dynamics simulations (MDSs) conducted using GROMACS revealed improved stability, flexibility, and dynamic behavior of the selected ginsenosides, predicting their potential as natural ligands to bind with SLC3A2. Though this computational prediction underscores these ginsenosides as promising candidates as natural ligands to bind and interact with SLC family proteins during anti-cancer therapies, further in vitro and in vivo studies are needed to validate these interactions and anti-cancer effects.