Title : Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations.

Pub. Date : 2012 Sep

PMID : 22570081






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1 Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations. nilotinib ABL proto-oncogene 1, non-receptor tyrosine kinase Homo sapiens
2 Herein, we report a comparative molecular dynamics analysis of the interaction between two tyrosine kinase inhibitors (imatinib or nilotinib) against wild type c-ABL protein and 12 mutants, using the semi-empirical linear interaction energy (LIE) method, to assess the feasibility of this approach for studying resistance against the inhibitory activity of these drugs. nilotinib ABL proto-oncogene 1, non-receptor tyrosine kinase Homo sapiens
3 Our results indicate that LIE was suitable to predict the superior inhibitory activity of nilotinib and the resistance to inhibition that was observed in c-ABL mutants. nilotinib ABL proto-oncogene 1, non-receptor tyrosine kinase Homo sapiens