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 | |
| Publication status | Published - 16 Nov 2016 |
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Keywords
- DFT
- Gadolinium
- Manganese
- Molecular docking
- MRI-contrast agent
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
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
}
TY - JOUR
T1 - Design, synthesis and evaluation of a new Mn – Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex
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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UR - http://www.scopus.com/inward/citedby.url?scp=84994030726&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.10.058
DO - 10.1016/j.cplett.2016.10.058
M3 - Article
VL - 665
SP - 111
EP - 116
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -