Virtual screening of polyherbal compounds for AKT1 and HSPB1 inhibition in breast cancer apoptosis pathway

Breast cancer is still a worldwide health issue, demanding the development of tailored, low-toxicity medicines. This study looks at the ability of a polyherbal formulation containing Ziziphus mauritiana, Nigella sativa, Phyllanthus niruri, Curcuma longa, and Annona muricata to inhibit the AKT1 and HSPB1 proteins that are involved in cancer growth. Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS) found 23 bioactive chemicals, including 4-Coumaric acid, isovanillic acid, and confertin, exhibiting drug-like properties, membrane permeability, and anticancer bioactivity. Molecular docking demonstrated that these drugs have stable interactions with AKT1, whereas HSPB1 has modest stability. Based on molecular dynamics simulations, the most attractive possibilities were 4-coumaric acid and isovanillic acid, which had consistent binding stability and good energy profiles. Confertin has a lower interaction stability than the other compounds. These findings show that polyherbal substances successfully target essential apoptosis pathways in breast cancer. This work uses a combination of drug-likeness, bioactivity predictions, and computational analytics to identify new bioactive chemicals that might serve as the foundation for alternative breast cancer therapy. Future studies should confirm these findings by doing in vitro and in vivo trials to assess clinical applications. This novel approach emphasizes the potential of natural products in overcoming the limits of traditional cancer therapies, presenting a possible route for generating low-toxicity therapeutic alternatives.