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.
| First name | Last name | Gender | Rank | Affiliated Institution | Country |
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| Samir F. | MATAR | Male | Full Professor | Lebanese German University | Lebanon |
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Bio:
Prof Samir F Matar is a confirmed scientist in different fields ranging from Solid State Physics and Chemistry to Molecular sciences at both experimental (patent) and theoretical levels (semi-empirical and density functional theory DFT quantum computational methods). He is specialist of High Pressure Science (gas, liquid, solid); Magnetism; Super fast ionic conductors; Tansition metal complexes and chelates (in physiological medium), etc. He’s author of books of undergraduate and graduate courses (Solid State Physics/band structure, interband and intraband magnetism, intermetallic alloys, Inorganic Chemistry… ) and published scientific results in high ranking periodicals: > 339 papers; H index 38; i10 index 145 –cf. accounts of Samir F MATAR in Google Scholar, Research Gate-. |
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| Ghassan | Ghssein | Male | Lebanese German University | Lebanon | |
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Bio: Lebanese German University LGU |
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Website |
Scientific field
Biology
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Start Year2017
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End Year 2019
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