De Novo drug design of anti-cancer drug imatinib’s analogues

Abstract Based ON The Crystal Structure of of Imatinib and tyrosine kinase Complex (the PDB ID: 2HYY)., The Active Structure and pharmacophores of Imatinib, and The Interaction BETWEEN Imatinib and The Active Site of tyrosine kinase have have been Explored It WAS found that The methylpiperazin Group In imatinib bound to the active site of tyrosine kinase weaker than other substructure, and there are no important pharmacophores, so this part structure of imatinib can be rebuilt. Further molecular design of anti-cancer drug imatinib’s analogues was carried out by De Novo Drug Design Method, 199 molecules were obtained at first, and 10 molecules with high score were screened by docking software, this research results shows that imatinib ‘s analogues with potential for effective tyrosine kinase inhibitors.
KeyWords anti-cancer drug; imatinib; analogue; De Novo drug design

Initio Molecular Design of Antitumor Drugs Imatinib Derivatives

Abstract In this paper, the structure of tyrosine