NMR studies and molecular dynamics simulation of cyclosporin in complex with detergent micelles
Abstract
Cyclosporin A is a highly hydrophobic peptide, but its complex with sodium dodecyl sulphate micelles can be readily dissolved in water. Nuclear magnetic resonance (NMR) investigations of cyclosporin bound to detergent micelles were carried out (including NOE spectroscopy) and yielded internuclear distances for a set of atom pairs. Based on these structural data, conformation of cyclosporin was obtained by means of molecular dynamics simulation.
Supporting agencies: Certain part of the work was performed in Leipzig University under the auspices of the "Evgenii Zavoiskii" grant of the Ministry of Science and Education of the Republic of Tatarstan and Deutscher Akademischer Austauschdienst.
About the Authors
S. V. Efimov
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya, 18, Kazan 420008
V. V. Klochkov
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya, 18, Kazan 420008
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Review
For citations:
Efimov S.V., Klochkov V.V. NMR studies and molecular dynamics simulation of cyclosporin in complex with detergent micelles. Magnetic Resonance in Solids. 2012;14(2):12202 (5 pp.).
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