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

Maxim L. Belyanin, Elena V. Stepanova, Rashid R. Valiev, Victor D. Filimonov, Vladimir Y. Usov, Oleg Y. Borodin, Hans Ågren

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 languageEnglish
Pages (from-to)111-116
Number of pages6
JournalChemical Physics Letters
Volume665
DOIs
Publication statusPublished - 16 Nov 2016

Fingerprint

myocardium
Pentetic Acid
Contrast Media
affinity
lauric acid
Imaging techniques
acids
Acids
evaluation
quantum chemistry
fatty acids
synthesis
muscles
Quantum chemistry
Gadolinium DTPA
methodology
proteins
Complexation
Magnetic resonance imaging
Muscle

Keywords

  • DFT
  • Gadolinium
  • Manganese
  • Molecular docking
  • MRI-contrast agent

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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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.",
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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

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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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