Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline

Journal article


Publication Details

Author(s): Othersen O, Lanig H, Clark T
Journal: Journal of Medicinal Chemistry
Publisher: American Chemical Society
Publication year: 2003
Volume: 46
Journal issue: 26
Pages range: 5571-5574
ISSN: 0022-2623


Abstract


AM1 semiempirical molecular orbital calculations have been used to probe the complexation sites for naked and hydrated magnesium ions to the different conformations and protonation states of tetracycline. The calculations reveal a wealth of possible magnesium complexation sites within a small energy range, but also indicate that magnesium complexation does not change the conformational behavior of tetracycline significantly. A hitherto unknown solvated conformation is suggested for deprotonated tetracycline.



FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Lanig, Harald PD Dr.
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Othersen, O., Lanig, H., & Clark, T. (2003). Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline. Journal of Medicinal Chemistry, 46(26), 5571-5574. https://dx.doi.org/10.1021/jm034199c

MLA:
Othersen, Olaf, Harald Lanig, and Timothy Clark. "Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline." Journal of Medicinal Chemistry 46.26 (2003): 5571-5574.

BibTeX: 

Last updated on 2018-19-04 at 03:25