Investigating the Effect of Pulegone and Neomenthol Compounds in Cancer Inhibition Using Molecular Docking

Cancer is a complex disease caused by uncontrolled cell proliferation due to genetic mutations, disruptions in cell growth pathways, or immune system deficiencies. This study conducted a bioinformatic investigation of the effects of two plant-derived compounds, pulegone and neomenthol, on inhibiting the PD-۱ enzyme. PD-۱ plays a key role in immunosuppression against tumors, and its inhibition may represent a novel approach in cancer immunotherapy. The compounds were retrieved from PubChem, and the target enzyme was obtained from the PDB database. After optimization using Chimera and Discovery software, molecular docking was performed via the HDock server. Results demonstrated that both compounds effectively bind to the enzyme's active site, with binding energies of -۷۰.۱۵ kcal/mol for pulegone and -۶۸.۱۵ kcal/mol for neomenthol. These promising findings suggest the need for further in vitro and in vivo studies to validate their therapeutic potential.

کلیدواژه ها:

Cancer ، Pulegone ، Neomenthol ، Molecular Docking