Golzarroshan, B. and Siddegowda, M. S. and Li, Hong Qi and Yathirajan, H. S. and Narayana, B. (2012) Imatinib (Gleevec@) conformations observed in single crystals, protein–Imatinib co-crystals and molecular dynamics: Implications for drug selectivity. Journal of Molecular Structure, 1018. 107 - 112. ISSN 0022-2860
Full text not available from this repository. (Request a copy)Abstract
Structure and dynamics of the Leukemia drug, Imatinib, were examined using X-ray crystallography and molecular dynamics studies. Comparison of conformations observed in single crystals with several reported co-crystals of protein–drug complexes suggests existence of two conserved conformations of Imatinib, extended and compact (or folded), corresponding to two binding modes of interaction with the receptor. Furthermore, these conformations are conserved throughout a dynamics simulation. The present study attempts to draw a parallel on conformations and binding patterns of interactions, obtained from small-molecule single-crystal and macromolecule co-crystal studies, and provides structural insights for understanding the high selectivity of this drug molecule.
| Item Type: | Article |
|---|---|
| Additional Information: | A Collection of Papers from the XIXth International Conference |
| Uncontrolled Keywords: | Crystal structure, Protein–ligand structure, Gleevec, Glivec STI-571, Imatinib picrate |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 19 Jul 2019 09:19 |
| Last Modified: | 19 Jul 2019 09:19 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/5377 |
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