Molecular Docking Analysis of gingerol compound of Zingiber o cinale Roscoe against Breast Cancer

Breast cancer is one of the most common malignancies in women, and its current therapy is to target the hormone receptors by the use of e↵ective drugs . The human progesterone receptor (hPR) belongs to the steroid receptor family and is regarded as the important target for breast cancer treatment . Therefore, PR can be an attractive drug target for the treatment of breast cancer. In present study, gingerol in Zingiber o cinale Roscoe and doxorubicin (reference drug) were retrieved from PubChem server as ۳D structures in SDF files. Crystal structure of PR was obtained from Protein Data Bank (PDB) database (PDB ID: ۴OAR). Then, molecular docking of these compounds was investigated by MOE software according to free energy binding and interaction with PR protein. The docking results showed that gingerol exhibited strong binding interaction to PR similar to the known doxorubicin inhibitor and bind highly with some of the amino acid residues in the active site of PR and thus could act as potential inhibitory compound against PR protein and require laboratory and experimental investigation.

کلیدواژه ها:

PR ، Molecular docking ، Gingerol