Applications of molecular mechanics to metal-based imaging agents

David E. Reichert; Michael J. Welch

doi:10.1016/s0010-8545(00)00367-2

Applications of molecular mechanics to metal-based imaging agents

David E. Reichert, Michael J. Welch

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

This review summarizes some of the work done in utilizing molecular mechanics in understanding the biological behavior, and designing new ligands for the coordination of metals utilized as imaging agents in diagnostic medicine. A necessary component of this work has been the development of parameters for the commercially available modeling package SYBYL, capable of reproducing experimentally determined structures. Described in this review are our parameters for octahedral Ga(III) and In(III), Tc(V) mono-oxo complexes, and parameters for Gd(III). The second part of this review is concerned with the use of a technique known as the coordination scan which allows the determination of the sterically preferred coordination state of a metal in a given metal-ligand complex. This has proven extremely useful in the prediction of in vivo stability.

Original language	English
Pages (from-to)	111-131
Number of pages	21
Journal	Coordination Chemistry Reviews
Volume	212
Issue number	1
DOIs	https://doi.org/10.1016/s0010-8545(00)00367-2
State	Published - 2001

Keywords

Coordination scan
Gadolinium
Gallium
Indium
SYBYL parameters
Technetium

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10.1016/s0010-8545(00)00367-2

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title = "Applications of molecular mechanics to metal-based imaging agents",

abstract = "This review summarizes some of the work done in utilizing molecular mechanics in understanding the biological behavior, and designing new ligands for the coordination of metals utilized as imaging agents in diagnostic medicine. A necessary component of this work has been the development of parameters for the commercially available modeling package SYBYL, capable of reproducing experimentally determined structures. Described in this review are our parameters for octahedral Ga(III) and In(III), Tc(V) mono-oxo complexes, and parameters for Gd(III). The second part of this review is concerned with the use of a technique known as the coordination scan which allows the determination of the sterically preferred coordination state of a metal in a given metal-ligand complex. This has proven extremely useful in the prediction of in vivo stability.",

keywords = "Coordination scan, Gadolinium, Gallium, Indium, SYBYL parameters, Technetium",

author = "Reichert, {David E.} and Welch, {Michael J.}",

note = "Funding Information: The authors wish to acknowledge financial support from the United States Department of Energy (DE-FG02-87ER60512) and the National Cancer Institute (CA-42925). ",

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doi = "10.1016/s0010-8545(00)00367-2",

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T1 - Applications of molecular mechanics to metal-based imaging agents

AU - Reichert, David E.

AU - Welch, Michael J.

N1 - Funding Information: The authors wish to acknowledge financial support from the United States Department of Energy (DE-FG02-87ER60512) and the National Cancer Institute (CA-42925).

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AB - This review summarizes some of the work done in utilizing molecular mechanics in understanding the biological behavior, and designing new ligands for the coordination of metals utilized as imaging agents in diagnostic medicine. A necessary component of this work has been the development of parameters for the commercially available modeling package SYBYL, capable of reproducing experimentally determined structures. Described in this review are our parameters for octahedral Ga(III) and In(III), Tc(V) mono-oxo complexes, and parameters for Gd(III). The second part of this review is concerned with the use of a technique known as the coordination scan which allows the determination of the sterically preferred coordination state of a metal in a given metal-ligand complex. This has proven extremely useful in the prediction of in vivo stability.

KW - Coordination scan

KW - Gadolinium

KW - Gallium

KW - Indium

KW - SYBYL parameters

KW - Technetium

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JO - Coordination Chemistry Reviews

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Applications of molecular mechanics to metal-based imaging agents

Abstract

Keywords

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