Investigating the Molecular Docking of Herbal Compounds Quercetin, Isorhamnetin, and Thymoquinone Against Human Epidermal Growth Factor Receptor ۲

Cancer is the second leading cause of death worldwide, affecting more than ۹ million peopleannually. Breast cancer is one of the most common cancers among women. It has become one of thedeadliest cancers due to late detection and resistance to chemotherapy. Human epidermal growth factorreceptor ۲ (HER۲) is overexpressed in ۲۵-۳۰% of breast cancer cases, so targeting the HER۲ receptoris an effective therapeutic strategy in patients with HER۲-positive breast cancer. This study wasconducted to investigate the potential of herbal compounds in treating breast cancer using the moleculardocking method. The active compounds studied are Quercetin from Foeniculum Vulgare, Isorhamnetinfrom Raphanus Sativus, and Thymoquinone from Nigella Sativa. The molecular binding of thesecompounds to the HER۲ receptor (۳PP۰) was investigated using AutoDock Vina software. The bindingenergy of these compounds and their interaction with HER۲ receptors were studied and compared withLapatinib. Lapatinib is an antineoplastic agent and tyrosine kinase inhibitor used to treat advanced ormetastatic HER۲-positive breast cancer in patients who have received prior chemotherapy treatments.In this study, Quercetin had the lowest binding energy compared to the other two compounds, andIsorhamnetin established the highest number of hydrogen bonds. This study showed that the herbalcompounds Quercetin, Isorhamnetin, and Thymoquinone have significant potential in breast cancertreatment. Of course, more studies are needed to evaluate their effectiveness in the laboratory andclinical environment.

کلیدواژه ها:

Breast Cancer ، HER۲ ، Herbal Component ، Molecular Docking