Systematic Surface Scan of the Most Favorable Interaction Sites of Magnesium Ions with Tetracycline

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...

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Bibliographic Details
Published in:Journal of medicinal chemistry 2003-12, Vol.46 (26), p.5571-5574
Main Authors: Othersen, Olaf G, Lanig, Harald, Clark, Timothy
Format: Article
Language:English
Subjects:
Antibacterial agents
Antibiotics. Antiinfectious agents. Antiparasitic agents
Biological and medical sciences
Cations, Divalent
Cluster Analysis
Computing Methodologies
Crystallography, X-Ray
Hydrogen Bonding
Magnesium - chemistry
Medical sciences
Models, Molecular
Molecular Conformation
Molecular Structure
Pharmacology. Drug treatments
Solvents
Tetracycline - chemistry
Water - chemistry
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Summary: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.
ISSN:0022-2623
1520-4804
DOI:10.1021/jm034199c