Intermolecular Interactions in Crystal Structures of Imatinib-Containing Compounds.

ABSTRACT: Imatinib, one of the most used therapeutic agents to treat leukemia, is an inhibitor that specifically blocks the activity of tyrosine kinases. The molecule of imatinib is flexible and contains several functional groups able to take part in H-bonding and hydrophobic interactions. Analysis of molecular conformations for this drug was carried out using density functional theory calculations of rotation potentials along single bonds and by analyzing crystal structures of imatinib-containing compounds taken from the Cambridge Structural Database and the Protein Data Bank. Rotation along the N-C bond in the region of the amide group was found to be the reason for two relatively stable molecular conformations, an extended and a folded one. The role of various types of intermolecular interactions

SUBMITTER: Vologzhanina AV 

PROVIDER: S-EPMC7731260 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature