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The tribes of the Tons Valley in Uttarakhand, India, prepare Pakhoi, a traditional drink, as the subject of the current study. This drink is known to have therapeutic properties and has potential applications in anti-cancer research. The present study investigates the antiproliferative activity of key compounds found in this drink. Numerous computational tools have assessed the physicochemical properties, pharmacokinetics, drug likeness, and medicinal chemistry of these compounds. SwissADME and Molsoft were utilized to determine properties such as drug likeness scores, especially for Tomentin, which showed the highest score of 1.09. To evaluate anticancer potential, PASS Online software was employed to obtain bioactivity scores; the program reports activity as probable activity (Pa) with values ranging from 0.000 to 1.000 and has a 95% accuracy rate. Pa values greater than 0.7 suggest greater pharmacological action, whereas values less than 0.7 indicate less activity. A variety of drugs regulate ion channel modulators, crucial therapeutic targets that facilitate the passage of charged particles across cell membranes. The next server predicted Haplopine, molecule 4, to be the most bioactive ion channel modulator, with a score of 0.35. Molinspiration: Kinase inhibitors are drugs that selectively inhibit or alter disease-related signaling. Atherospermidine, one of the components in the drink, displayed a bioactivity score of 0.32 as a kinase inhibitor. CLC-Pred was employed to determine the cytotoxicity of major compounds found in the drink for specific cancer cell lines, which shows the value of Pa 0.907 and Pi 0.004. Furthermore, we used PaccMann, a compound that indicates efficacy against cancer cell lines, to determine the IC50 value. It predicted that Narciclasine and Tomentin would be efficient in reducing the proliferation of certain cell lines. Molecular docking was conducted to gain insights into the molecular interaction between the compounds and their specific targets, and the ligand shows the best binding affinity with the protein target CDK4 with -9.7 binding affinity. Swiss Target Prediction helped identify the targets associated with the compounds. The study provided significant insights into the potential of the tribal drink as an anticancer therapeutic agent.