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Background: Leukemia is a type of cancer that can develop as a result of the transformation of blood stem cells in the bone marrow .These abnormal white blood cells proliferate uncontrollably and replace normal blood-producing stem cells, obstructing cellular production and affecting immune function and clot barrier function. The disease was first recognised as being caused by the malignant transformation of blood stem cells by Rudolf Virchow in 1847.

Objective:  To evaluate potential therapeutic phytomedical agents for treating leukemia derived from seven Ayurvedic herbs using molecular docking, ADME property predictions, and target predictions for lead compound identification. Materials and Method: Molecular docking was performed using  AutoDock Vina against Mcl-1 ( PDB: 2HYY)^[21] and Protein Kinase C alpha ( PDB: 4TWP). The ADME properties were evaluated using SwissADME^[5] and target prediction was performed using Swiss Target Prediction for compounds reported. Observation and Results: The oleanolic acid acetate from manjishta and nimbin from neem exhibited the highest binding affinity (−8.9 kcal/mol). Most compounds did not violate Lipinski's Rule of Five and demonstrated acceptable pharmacokinetic properties. The predicted targets are Mcl-1, PKC-alpha, and ABL1 (tyrosine kinases), thus indicating a multi-target strategy for disrupting leukemic signalling pathways with significant therapeutic potential. Discussion: The in silico analysis highlights several potent phytoconstituents from these seven Ayurvedic plants, especially oleanolic acid acetate, nimbin and epoxyazadiradione, as promising anti-leukemic agents. Their favourable ADME profiles and strong interactions with leukemia-relevant targets support further investigation. Conclusion: This study reinforces the potential of classical Ayurvedic herbs in anti-leukemic drug discovery using computational screening strategies.

Keywords: Leukemia, Molecular docking, Mcl-1, Ayurvedic phytoconstituents,