Molecular Docking and Pharmacokinetic Assessment of Oleanolic Acid Targeting Human ERRα: A Computational Approach for Anti-Cancer Drug Design

The study investigates the potential of oleanolic acid as a therapeutic agent targeting human estrogen-related receptor alpha (ERRα) through molecular docking and pharmacokinetic assessment. ERRα is implicated in various cancers, making it a crucial target for drug discovery. Using Hex 8.0.0 docking software, the interaction between oleanolic acid and ERRα was analyzed, yielding a docking score (Etotal) of 294.72, which indicates a significantly stronger binding affinity compared to established breast cancer drugs, doxorubicin and tamoxifen. Interaction analysis revealed key amino acid residues involved in stabilizing the ligand-receptor complex, highlighting the importance of specific hydrophobic interactions. Furthermore, in silico ADME/Tox evaluations showed that oleanolic acid exhibits favorable pharmacokinetic properties, including compliance with Lipinski’s rule of five and a low risk of carcinogenicity and mutagenicity. These results recommend that oleanolic acid could serve as a promising candidate for the development of anti-cancer therapies targeting ERRα. Future studies should focus on validating these computational predictions through in vitro and in vivo experiments to further elucidate its therapeutic potential in cancer treatment.