Identification and Validation of Hydroxychavicol from Betel Leaf as a Promising Breast Cancer Inhibitor: An In vitro and In silico Analysis

Aims: This study aimed at identifying promising breast cancer inhibitors through in vitro and in silico studies. Background: Piper betel. L. is a traditional herb used for varied ailments. Objective: The present study is designed to evaluate the anti-carcinogenic potency of HC against the MCF-7 cell line by in vitro analysis. Further in silico examination was performed to detect and formulate protein-ligand complex of HC using molecular docking technique. Methods: In vitro study was conducted using MTT assay and microscopic examinations to determine the cell viability and morphological changes in MCF-7 cells. In silico, scrutiny was performed using virtual screening, Docking, ADME, DFT analysis, MMGBSA, and molecular dynamic simulation to evaluate hydroxychavicol stability. Results: HC showed an outstanding anti-cancer potential, with dose- and time-dependent patterns in MTT assay and through the fluctuating organization of MCF-7 cells. In silico analysis showed that the selected lead compound-complex exhibited good stability and was a highly potent inhibitor against the target breast cancer protein. Conclusion: This study confirmed that HC might be an alternate potential inhibitor against breast cancer.