Prioritization of phytochemical isolation and characterization against HER2 as a breast cancer target based on chromatographic methods, DFT studies, 3D-QSAR analysis, and molecular docking simulations.

ABSTRACT: Cancer remains one of the leading causes of death globally. Over the past few decades, significant advancements in cancer diagnostics, prevention, and therapeutics have been achieved. However, developing effective treatments with minimal adverse effects remains the most critical challenge for the medical community. Breast cancer is the second most common cause of cancer-related death in women. Thus, there is a need for novel therapeutic strategies that can effectively cure cancer. In the present study, we extracted very efficient bioactive phytocompounds from the Vitex negundo plant species, which has shown abundant medicinal properties since ancient times. The extracted plant sample was isolated and purified using HPLC analysis and LC-MS techniques. The LC-MS studies revealed the p

SUBMITTER: Lakshmi BS 

PROVIDER: S-EPMC12282655 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature