Screening of Potential Phytocompounds From Euclea crispa (Thunb.) Leaves Targeting Human Epidermal Growth Factor Receptor 2 (HER2) Signaling Pathway

BACKGROUND: Overexpression of human epidermal growth factor receptor 2 (HER2) plays an important role in the development and progression in a variety of cancers and it is a novel therapeutic target for breast cancer and ovarian cancer. Euclea crispa (E. crispa) is a South African medicinal plant in the family Ebenaceae used in the management of different human diseases and disorders. AIMS: The aim of this study was to evaluate the potential inhibitors against HER2 from hexane extract of E. crispa leaves. MATERIALS AND METHODS: Chemical fingerprinting method was used to identify the presence of natural compounds from the extract whereas their inhibitory activities were analyzed by molecular docking analysis against HER2. Absorption, distribution, metabolism, and excretion (ADME) properties also predicted to establish the pharmacokinetics and pharmacodynamics profiles of the selected compounds. RESULTS: The molecular docking analysis expressed that phenyl glucuronide, hydrocortisone acetate, and 6-(4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl-amino)hexanoic acid trifluoroacetate possess good inhibitory activities with good glide score of −6.63, −5.41, and −5.40 and glide energy of −35.03, −42.51, and −31.38 kcal/mol, respectively when compared with standard Food and Drug Administration–approved drug and other compounds. All the screened compounds were within the acceptable and permissible limits of ADME properties. CONCLUSION: Thus, from this study it can be concluded that, these screened natural compounds from E. crispa leaves may serve as potential inhibitors for HER2 and they might lead to development of new therapeutic agents against cancer and its associated complications.