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

Othersen O, Lanig H, Clark T (2003)

Publication Status: Published

Publication Type: Journal article

Publication year: 2003

Journal

Journal of Medicinal Chemistry American Chemical Society

Publisher: American Chemical Society

Book Volume: 46

Pages Range: 5571-5574

Journal Issue: 26

DOI: 10.1021/jm034199c

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.

Authors with CRIS profile

Harald Lanig Exzellenz-Cluster Engineering of Advanced Materials Timothy Clark Computer-Chemie-Centrum

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://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.

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