Computational examination to reveal Kaempferol as the most potent active compound from Euphorbia hirta against breast cancer by targeting AKT1 and ERα

Abstract

ABSTRACT Breast cancer belongs to diseases with the highest mortality rates. Euphorbia hirta is an herbal plant with various pharmacological properties and is predicted to have good anti-breast cancer properties. This current study analyzed a potent compound from E. hirta as an anti-breast cancer candidate and predicted its mechanism. The Bioactive compounds in E. hirta were screened for drug-likeness, toxicity, membrane permeability, and bioactivity. Protein target prediction utilized four databases, followed by functional annotation analysis. Molecular docking employed AutoDock Vina, and molecular dynamic simulation used Yet Another Scientific Artificial Reality Application with parameters reflecting human cell physiology. Kaempferol was the potent compound in E. hirta that passed the screening and was predicted to have better anti-breast cancer activity than that of other compounds. Kaempferol targets AKT1 and ERα, the proteins correlating with breast cancer progression. The molecular docking results showed that Kaempferol bound to inhibitor sites on both AKT1 and ERα. In addition, Molecular dynamic analysis showed that the interaction between Kaempferol with AKT1 and ERα was stable, as seen from the RMSD, RMSF, hydrogen bonding, and MM/PBSA binding energy values. Therefore, Kaempferol was a bioactive compound from E. hirta with promising anti-breast cancer activities by targeting the AKT1 and ERα.