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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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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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container_title	Journal of medicinal chemistry
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creator	Othersen, Olaf G Lanig, Harald Clark, Timothy
description	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.
doi_str_mv	10.1021/jm034199c
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source	American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
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
title	Systematic Surface Scan of the Most Favorable Interaction Sites of Magnesium Ions with Tetracycline
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