Polyherbal Phytochemicals as Multi-Target Inhibitors of Key Breast Cancer Proteins: A Computational Approach

Breast cancer is a primary worldwide health concern, and conventional therapies often cause side effects. This study was performed to investigate the therapeutic potential of a polyherbal formulation containing Curcuma longa, Phyllanthus niruri, Ziziphus mauritiana, Nigella sativa, and Annona muricata as multi-target inhibitors against breast cancer protein targets using molecular docking and molecular dynamics in silico approach. Bioactive compounds were analyzed using Liquid Chromatography High-Resolution Mass Spectrometry (LC-HRMS) to identify the extract's phytochemicals. The compounds were examined for drug-likeness, membrane permeability, bioactivity, and toxicity. The inhibitory ability against the proto-oncogene pathway, which is commonly dysregulated and mutated in breast cancer, including the EGFR and MTOR pathways, was then assessed using molecular docking and dynamics simulations. The findings indicate that various phytochemicals present in the polyherbal formulations demonstrate strong binding affinities and advantageous pharmacokinetic characteristics against MTOR, PIK3CA, and EGFR. This implies their potential as effective multi-target inhibitors. The capability of these bioactive compounds to modulate multiple targets presents a significant advantage compared to therapies that focus on a single target. This study proposes a novel, potent, and non-toxic therapeutic approach for breast cancer