Efficacy of Phytochemicals of Cassia Angustifolia in Chronic Myeloid Leukaemia – An In-silico Analysis

Abstract Objective: To measure the inhibitory potential of phytochemicals of Cassia angustifolia against the BCR-ABLffusion protein involved in the pathogenesis of CML and to compare it with the previously developed inhibitor, nilotinib using in silico analysis techniques. Methodology: The 3D structure of Human BCR-ABL fusion protein was obtained from PDB by RCSB (Protein Data Bank by Research Collaboratory for Structural Bioinformatics). The smiles and Chemical Structures of the ligands were obtained from PubChem. They were prepared in Mol SDF format by the Chem Bio Draw and then converted to PDBQT format using PyRx tool for generating the atomic coordinates for molecular docking. Molecular docking of Nilotinib, Quercimeritin, and Scutellarein with Human ABL Kinase was performed using Autodock4. The Absorption, Distribution, Metabolism, and Toxicity (ADMET) properties were described using Swiss ADME, a web-based tool. Results: All the three compounds under study bind and make stable complexes with wild-type BCR ABL with the global energies of -12.46, -16.17kCal/mol and -15.41kCal/mol for Nilotinib Scutellarein and Quercimeritin respectively which means that these compounds can act as selective inhibitors of BCR-ABLfusion protein. Quercimeritin, also form Hydrogen bonds with GLU 286 and Asp 381,