Molecular dynamics study of quercetin families and its derivative compounds from Carica papaya leaf as breast cancer inhibitors

Breast cancer is one of the deadliest cancers, with significant mortality rates among females worldwide. Several studies provide the druggable targets for breast cancer, including ER alpha, HER2, FGRF1, VEGFR2, and COX2. The objective is to evaluate the inhibitory properties of flavonoids from Carica papaya leaf against molecular targets using an in-silico approach. Among these derivatives, quercetin was revealed to have a higher binding affinity. In addition, results found that the quercetin-COX2 complex exhibited the highest binding affinity and structural stability. These findings may provide a preliminary step for developing anti-breast cancer agents from natural compounds.

Automated summary

Breast cancer is a deadly cancer and flavonoids from Carica papaya leaf, especially quercetin, have shown inhibitory properties against molecular targets, particularly COX2, which may lead to the development of anti-breast cancer agents from natural compounds.