Comparative Molecular Docking and ADMET Analysis of Natural Compounds and Standard Drugs Targeting BCR-ABL in Leukemia

Leukemia is a severe form of blood cancer associated with high mortality, drug resistance, and adverse side effects from conventional therapies. Computational approaches, including molecular docking and bioinformatics tools, have significantly enhanced drug discovery by enabling the rapid identification of potential therapeutic candidates. In this study, molecular docking and ADMET analysis were performed to evaluate the inhibitory potential of selected standard drugs (Imatinib and Dasatinib) and natural compounds (Curcumin, Quercetin, and Resveratrol) against the BCR-ABL tyrosine kinase protein. The Docking simulations were conducted using AutoDock Vina, and interaction analysis was performed using PyMOL and Discovery Studio. Pharmacokinetic and toxicity properties were assessed using SwissADME and pkCSM tools. The results revealed that Dasatinib exhibited the highest binding affinity (-9.8 kcal/mol), followed by Imatinib (-9.2 kcal/mol). Among natural compounds, Quercetin showed promising binding affinity (-8.1 kcal/mol) with stable interactions. ADMET analysis indicated the drug-likeness and low toxicity for all compounds. This study highlights the potential of natural compounds as alternative therapeutic agents and demonstrates the effectiveness of computational approaches in accelerating drug discovery for leukemia treatment.