Integrated Pharmacognostic and Computational Analysis of Hydrocotyle javanica Thunb. Phytochemicals as a Potential HER2 Tyrosine Kinase Inhibitor in Breast Cancer

Abstract

ABSTRACTBreast cancer ranks as a leading cause of mortality, primarily affecting females. With the reported side effects of conventional anticancer drugs, herbal sources have emerged as an effective alternative for the treatment of various severe diseases like cancer. Hydrocotyle javanica Thunb. (H. javanica) is a perennial herb belonging to Araliaceae family. This study explored the ethnobotanical use of H. javanica, its pharmacognosy, antioxidant, and phytochemical characterization using liquid chromatography‐mass spectrometry tool, and molecular docking against breast cancer receptor, human epidermal growth factor receptor‐2 (HER2). The study revealed morphological, microscopic diagnostic features, and physicochemical properties of H. javanica. Methanolic extract of H. javanica (MEHJ) displayed dose‐dependent antioxidant activities. LC–MS analysis characterized metabolites of flavonoids, phenolic acids, triterpenoid, and triterpenoid saponin. Phytochemicals including chlorogenic acid, astragalin, and hyperoside, displayed the most favorable binding affinity with HER2 during molecular docking. These phytochemicals also possessed significant drug‐likeness characteristics. Furthermore, molecular dynamic simulation demonstrated stable interaction between these phytochemicals and HER2, suggesting a potential inhibitor of HER2, a crucial target in breast cancer treatment. Therefore, the present study offers an opportunity for further research and development of anticancer drugs derived from H. javanica.