Objective: Because aberrant Rho GTPase signaling has been associated with multiple cancers, it was investigated as a potential target for liver cancer treatment drugs. The important medicinal plant , found in the Karakoram Mountains, is believed to contain polyphenols that inhibit RhoA protein, thus potentially eliciting effects against liver cancer.
Methods: Polyphenols were identified in the methanolic extract of with HPLC, then screened for their anticancer potential against the RhoA protein through molecular docking and molecular dynamic simulations. The RMSD and RMSF values for each selected compound were determined, and ADMET characteristics were analyzed.
Results: The polyphenols gallic acid, salicylic acid, caffeic acid, kaempferol, rutin, quercetin, coumarin, ferulic acid, sinapic acid, HB acid, vanillic acid, and chlorogenic acid were found in the methanolic extract of . On the basis of Lipinski's rule of five, the Vina score, and the cavity size, we chose five ligands with favorable features for further research. Caffeic acid was the most promising compound, on the basis of favorable ADMET qualities, and the best docking score and MD simulation results.
Conclusion: Caffeic acid remained intact and bound the protein structure throughout the simulation run, thus demonstrating a robust interaction between the protein and ligand, and indicating a possible inhibitory effect. Therefore, this compound might have the greatest ability to inhibit the RhoA protein. Further research is required to examine caffeic acid as a potential medication option for future drug development.
