Design, synthesis and evaluation of a new Mn – Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex — National Research Tomsk Polytechnic University

Abstract

In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. The complexation energy of DTPA-PPDA Mn (II) evaluated by quantum chemistry methodology indicates that it essentially exceeds the corresponding value for the known DTPA Mn (II) complex. Molecular docking revealed that the affinity of the designed complex to the heart-type transport protein H-FABP well exceeds that of lauric acid. Phantom experiments in low-field MRI the designed contrast agent provides MR imaging comparable to gadopentetic acid.

Original language	English
Pages (from-to)	111-116
Number of pages	6
Journal	Chemical Physics Letters
Volume	665
DOIs	https://doi.org/10.1016/j.cplett.2016.10.058
Publication status	Published - 16 Nov 2016

Keywords

DFT
Gadolinium
Manganese
Molecular docking
MRI-contrast agent

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2016.10.058

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Design, synthesis and evaluation of a new Mn – Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex. / Belyanin, Maxim L.; Stepanova, Elena V.; Valiev, Rashid R.; Filimonov, Victor D.; Usov, Vladimir Y.; Borodin, Oleg Y.; Ågren, Hans.

In: Chemical Physics Letters, Vol. 665, 16.11.2016, p. 111-116.

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

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title = "Design, synthesis and evaluation of a new Mn – Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex",

abstract = "In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. The complexation energy of DTPA-PPDA Mn (II) evaluated by quantum chemistry methodology indicates that it essentially exceeds the corresponding value for the known DTPA Mn (II) complex. Molecular docking revealed that the affinity of the designed complex to the heart-type transport protein H-FABP well exceeds that of lauric acid. Phantom experiments in low-field MRI the designed contrast agent provides MR imaging comparable to gadopentetic acid.",

keywords = "DFT, Gadolinium, Manganese, Molecular docking, MRI-contrast agent",

author = "Belyanin, {Maxim L.} and Stepanova, {Elena V.} and Valiev, {Rashid R.} and Filimonov, {Victor D.} and Usov, {Vladimir Y.} and Borodin, {Oleg Y.} and Hans {\AA}gren",

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doi = "10.1016/j.cplett.2016.10.058",

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AU - Belyanin, Maxim L.

AU - Stepanova, Elena V.

AU - Valiev, Rashid R.

AU - Filimonov, Victor D.

AU - Usov, Vladimir Y.

AU - Borodin, Oleg Y.

AU - Ågren, Hans

PY - 2016/11/16

Y1 - 2016/11/16

N2 - In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. The complexation energy of DTPA-PPDA Mn (II) evaluated by quantum chemistry methodology indicates that it essentially exceeds the corresponding value for the known DTPA Mn (II) complex. Molecular docking revealed that the affinity of the designed complex to the heart-type transport protein H-FABP well exceeds that of lauric acid. Phantom experiments in low-field MRI the designed contrast agent provides MR imaging comparable to gadopentetic acid.

AB - In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. The complexation energy of DTPA-PPDA Mn (II) evaluated by quantum chemistry methodology indicates that it essentially exceeds the corresponding value for the known DTPA Mn (II) complex. Molecular docking revealed that the affinity of the designed complex to the heart-type transport protein H-FABP well exceeds that of lauric acid. Phantom experiments in low-field MRI the designed contrast agent provides MR imaging comparable to gadopentetic acid.

KW - DFT

KW - Gadolinium

KW - Manganese

KW - Molecular docking

KW - MRI-contrast agent

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JO - Chemical Physics Letters

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SN - 0009-2614

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Design, synthesis and evaluation of a new Mn – Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex

Abstract

Keywords

ASJC Scopus subject areas

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