Title

First-principles electronic structure study of rhizoferrin and its Fe(III) complexes

Authors

Authors

A. Dubey;O. Heinonen

Comments

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Abbreviated Journal Title

Biometals

Keywords

Rhizoferrin; Siderophore; Iron transport; MOLECULAR-ORBITAL METHODS; DRUG-DELIVERY AGENTS; GAUSSIAN-TYPE BASIS; COUPLING-CONSTANTS; SIDEROPHORE RHIZOFERRIN; DIRECTED FERMENTATION; ORGANIC-MOLECULES; IRON; ANALOGS; DEPENDENCE; Biochemistry & Molecular Biology

Abstract

We have determined the structure and coordination chemistry of rhizoferrin (Rf), which is a particular type of siderophore, and its Fe(III) complexes using density functional theory calculations. Our results show that the Fe(III) ion binds in an octahedral coordination, with a low-spin (S = 1/2) charge-neutral chiral complex having the largest binding energy of the investigated complexes. We have also calculated nuclear magnetic resonance parameters, such as chemical shifts for H-1 and C-13, and indirect nuclear spin-spin couplings for H-1-H-1 and C-13-H-1 in free Rf and in a low-spin neutral Rf metal complex, as well as nuclear quadrupole interaction parameters, such as asymmetry parameter and nuclear quadrupole coupling constants for N-14. Our calculated values for the chemical shifts for free Rf are in excellent agreement with experimental data while the calculated NMR parameters for Fe(III) complexes are predictions for future experimental work.

Journal Title

Biometals

Volume

26

Issue/Number

6

Publication Date

1-1-2013

Document Type

Article

Language

English

First Page

1003

Last Page

1012

WOS Identifier

WOS:000326926800013

ISSN

0966-0844

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