Fungal secondary metabolites as a potential inhibitor of T315I- BCR::ABL1 mutant in chronic myeloid leukemia by molecular docking, molecular dynamics simulation and binding free energy exploration approaches.

5 B) for the protein and its complexes which showed a trend of Protein-Meshimakobnol B > protein > Protein-(+)-(R)-grifolinone C > Protein-ponatinib > Protein-Phellifuropyranone A, which shows that upon ligand binding significant changes occur in the tertiary structure of the protein.

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