Momordica charantia (Bitter Melon) Fruit Bioactive Compounds and Potential Inhibitory Effects of Breast Cancer-Related Enzymes: In silico Approaches

Abstract

Breast cancer rates are on the rise, particularly among women. Ongoing research is focused on finding effective treatments for this form of cancer. For centuries, plants have been harnessed for their therapeutic properties, with their chemical compounds shedding light on drug development for a wide range of ailments. This investigation aims to explore the potential of certain bioactive 17 compounds present in Momordica charantia (MC) fruit, known to inhibit the growth of breast cancer tumours. Specifically, the study delves into their interactions with critical enzymes—epidermal growth factor receptor (EFGR) and nudix-linked to moiety X-5 (NUDT5)—that are implicated in breast cancer development, utilizing in silico methods. For this purpose, firstly, iGemdock, DockThor and SwissDock were used for the first evaluation and it was observed that the binding affinities of bioactive compounds. In all three docking, compound 16 (Momordicoside L) has shown better results than standard molecules in EGFR and NUDT5. Therefore, docking was applied for compound 16 in HER2 and HER3, revealing a notably high binding affinity, especially for HER2. The results indicate that compound 16 is a potent inhibitor candidate for EGFR, HER2, HER3, and NUDT5, paving the way for further studies.