Insilco Anticancer Assessment of the Bioactive Compounds of Afromomium Melengueta on HER2 Protein Associated with Breast Cancer

UKONU, C.U, & ALAGAMBA, E. A, Volume 4 Issue 2, December 2023 Pages 1-15, Published: 2023-12-13

Abstract

The consequences of the side effects of conventional cancer therapies have been of great concern; hence, the paradigm shift to the use of phytocompounds (medicinal plants) as better medication with little or zero side effects. The concept of medicinal plants as better sources of inhibitors of cancer-causing proteins has been reported as an alternative source of drugs for cancer treatment. The human estrogen receptor (HER) protein is one of the proteins that elevate breast cancer. The aim of this study is to evaluate the inhibitory activity of the compounds of Aframomum melegueta on human estrogen receptor protein (HER2). The molecular docking was done using PYRX. The bioactive compounds were analyzed using GC-MS Methods. Phytochemical analyses were also carried out using standard procedures. Phytochemical screening of the ethanolic extract of the plant revealed a rich amount of flavoniods (14.57mg/l), alkaloids (11.93mg/l), terpenes (0.31 mg/l), and phenolics (0.13mg/l) in the plant. The GC-MS analyses of the ethanolic extract of the plant showed the presence of at least 52 bioactive compounds that were docked with other compounds from the literature. Molecular docking revealed that Caryophyllene oxide, Humulene, isolongifolene-9-hydroxyl, and 6-paradol have binding affinities of -8.6 kcal/mol, -8.4 kcal/mol, -8.1 kcal/mol, and -6.4 kcal/mol, respectively, which are greater than the binding affinity of the standard drug (Fulvestrant), which is -5.8 kcal/mol. The other compounds, however, showed lower binding affinities and, as such, were not further assessed. The results from this study shows that Caryophyllene oxide, Humulene, isolongifolene-9-hydroxyl, and 6-paradol possess anti-cancer effects due to their higher binding affinity for the target protein HER than the standard drug (Fulvestrant), which mitigates the expression of HER.