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  3. IN SILICO OF PHYTOCONSTITUENTS FROM ASHWAGANDHA, GUDUCHI, SHATAVARI, PUNARNAVA AND HARIDRA AS POTENTIAL ANTI-LEUKEMIC AGENTS
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Vaishnaviraje Kunwarkaushal Singh*1 Veena Ranjeet Pawar2, Mitail M. Bora3

IN SILICO OF PHYTOCONSTITUENTS FROM ASHWAGANDHA, GUDUCHI, SHATAVARI, PUNARNAVA AND HARIDRA AS POTENTIAL ANTI-LEUKEMIC AGENTS

Background: Leukemia continues to pose a major haematological health challenge worldwide, arising from the uncontrolled clonal proliferation of abnormal white blood cells within the bone marrow. Resistance to tyrosine-kinase inhibitors and the systemic toxicity associated with conventional chemotherapy have driven a growing interest in plant-derived molecules as safe adjuvant or alternative therapeutic leads. Materials & Methods: Molecular docking was done with AutoDock Vina on Mcl-1 (PDB: 2HYY) and Protein Kinase C alpha (PDB: 4TWP).TheADME properties were checked using SwissADME,and target prediction was do ne using SwissTargetPrediction. Observation and Results: All 86 compounds fully satisfied Lipinski's rule of five with zero violations, indicating favourable oral drug-likeness across the entire library. Ashwagandha withanolides, particularly Withanolide P (−9.8 kcal/mol), Guduchi's berberine (−8.3 kcal/mol) and Punarnava's Diffusarotenoid (−9.6 kcal/mol against the resistant mutant) emerged as the strongest binders. SwissTargetPrediction consistently flagged Protein Kinase C alpha, induced myeloid leukemia cell differentiation protein Mcl-1, and tyrosine-protein kinase ABL1 as shared probable targets across all five plants. Discussion: These findings lend computational support to the traditional use of these Ayurvedic herbs and nominate specific withanolides, alkaloids and boeravinones as promising drug-like leads against both wild-type and drug-resistant BCR-ABL1-driven leukemia, warranting further in vitro and in vivo validation. Conclusion: This study reinforces the potential of classical Ayurvedic herbs in anti-leukemic drug discovery using computational screening strategies. Keywords: Chronic Leukemia, Phytochemicals, Ayurvedic Plant, In silico