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Computation 2018, 6(4), 56; https://doi.org/10.3390/computation6040056

Chelating Mechanisms of Transition Metals by Bacterial Metallophores “Pseudopaline and Staphylopine”: A Quantum Chemical Assessment

1
Lebanese German University, Tyre 1601, Lebanon
2
Lebanese German University, Sahel-Alma Campus, P.O. Box 206, Jounieh, Lebanon
*
Author to whom correspondence should be addressed.
Formerly at CNRS, ICMCB, University of Bordeaux, 351 cours de la Libération, 33400 Talence, France.
Received: 6 September 2018 / Revised: 24 October 2018 / Accepted: 24 October 2018 / Published: 31 October 2018
(This article belongs to the Section Computational Chemistry)
Full-Text   |   PDF [4508 KB, uploaded 31 October 2018]   |  

Abstract

In bacterial pathology, metallophores fabricated by bacteria such as Staphylococcus aureus and Pseudomonas aeruginosa are exported to surrounding physiological media via a specific process to sequester and import metals, resulting in enhanced virulence of the bacteria. While these mechanisms are understood at qualitative levels, our investigation presents a complementary original view based on quantum chemical computations. Further understanding of the active centers in particular was provided for pseudopaline and staphylopine metallophores, which were described chemically and with vibration spectroscopy. Then, for complexes formed with a range of transition metal divalent ions (Ni, Cu, and Zn), description and analyses of the frontier molecular orbitals (FMOs) are provided, highlighting a mechanism of metal-to-ligand charge transfer (MLCT), based on excited-states calculations (time-dependent density functional theory (TD-DFT)) at the basis of the delivery of the metallic ionic species to the bacterial medium, leading eventually to its enhanced virulence. Such investigation gains importance especially in view of stepwise syntheses of metallophores in the laboratory, providing significant progress in the understanding of mechanisms underlying the enhancement of bacterial pathologies. View Full-Text
Keywords: chelators; drugs; bacteria; quantum molecular chemistry; frontier molecular orbitals; vibration spectroscopy chelators; drugs; bacteria; quantum molecular chemistry; frontier molecular orbitals; vibration spectroscopy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Ghssein, G.; Matar, S.F. Chelating Mechanisms of Transition Metals by Bacterial Metallophores “Pseudopaline and Staphylopine”: A Quantum Chemical Assessment. Computation 2018, 6, 56.

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