Background : The transforming growth factor-beta (TGF-β) family signaling pathways play critical roles in proliferation, differentiation, migration, and cell death, and thus have diverse and pleiotropic functions, including liver fibrosis. As a result, targeting the TGF- receptor with known natural phytomedicines acts as a ligand, and the best one that could be used in the therapy of liver fibrosis is being investigated.

Methods : The three-dimensional structure of TGF-β receptor were retrieved for the present docking study taken from Protein Data Bank (PDB ID: 1VJY). The ligands used in the study were curcumin, osthole, rhein, silymarin and 3D structure of were retrieved from PubChem database. As a result, the ligands were docked to TGF-β receptor using “Autodock 4.2.” The resulted figures were produced with the help of Discovery Studio Visualizer (Accelrys San Diego, CA, USA).

Results : The in-silico results show that rhein, a lipophilic anthraquinone, has the most effective anti-fibrotic activity and can be used as a medicinal agent. We found that rhein had the highest binding energy (-9.27 kcal/mol). The free binding energies of osthole, Curcumin, and silymarin were (-6.94 kcal/mol), (-5.63 kcal/mol), and (-5.49 kcal/mol), respectively.

Conclusions : This study may provide evidence that rhein has the best therapeutic potential in the treatment of liver fibrosis when compared to other selected medicinal herbs.