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Analysis of institutional authors

Fernandez Pacios, LuisAuthorDiaz-Perales, AraceliAuthor

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June 9, 2019
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Modeling iron-catecholates binding to NGAL protein

Publicated to: JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 45 111-121 - 2013-09-11 45(), DOI: 10.1016/j.jmgm.2013.08.013

Authors:

Gómez-Casado, C; Roth-Walter, F; Jensen-Jarolim, E; Díaz-Perales, A; Pacios, LF
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Affiliations

Med Univ Vienna, Dept Pathophysiol & Allergy Res, Ctr Pathophysiol Infectiol & Immunol - Author
Univ Politecn Madrid, Ctr Biotecnol & Genom Plantas CBGP - Author
Univ Vienna - Author
UPM, ETSI Agronomos, Dept Biotecnol, Unidad Bioquim - Author
UPM, ETSI Montes, Dept Biotecnol, Unidad Quim & Bioquim - Author
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Abstract

Neutrophil gelatinase associated lipocalin (NGAL) protein is attracting a great interest because of its antibacterial properties played upon modulating iron content in competition against iron acquisition processes developed by pathogenic bacteria that bind selective ferric iron chelators (siderophores). Besides its known high affinity to enterobactin, the most important siderophore, it has been recently shown that NGAL is able to bind Fe(III) coordinated by catechols. The selective binding of Fe(III)-catechol ligands to NGAL is here studied by using iron coordination structures with one, two, and three catecholate ligands. By means of a computational approach that consists of B3LYP/6-311G(d,p) quantum calculations for geometries, electron properties and electrostatic potentials of ligands, protein-ligand flexible docking calculations, analyses of protein-ligand interfaces, and Poisson-Boltzmann electrostatic potentials for proteins, we study the binding of iron catecholate ligands to NGAL as a central member of the lipocalin family of proteins. This approach provides a modeling basis for exploring in silico the selective binding of iron catecholates ligands giving a detailed picture of their interactions in terms of electrostatic effects and a network of hydrogen bonds in the protein binding pocket. (C) 2013 Elsevier Inc. All rights reserved.
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Keywords

catecholselectrostatic potentialiron chelatorslipocalinsprotein–ligand dockingCatecholsChemical-shiftsElectron-densityElectrostatic potentialElectrostaticsFerric compoundsHydrogen bondingHydrogen-bond dimersIntermolecular distanceIronIron chelatorsLigandsLipocalin ngalLipocalinsLocalizationModels, molecularMolecular docking simulationMolecular dynamics simulationMolecular structureMoleculesNmrProtein bindingProtein-ligand dockingProtein-ligand interfacesProtein–ligand dockingProtein–ligand interfacesSchiff-base complexesStatic electricity

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF MOLECULAR GRAPHICS & MODELLING due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2013, it was in position 206/291, thus managing to position itself as a Q1 (Primer Cuartil), in the category Biochemistry & Molecular Biology.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-25:

  • WoS: 17
  • Scopus: 18
  • Europe PMC: 8
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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-04-25:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 27.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 27 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 3.

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/26571/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 348
  • Downloads: 510
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Austria.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Gomez-Casado, Cristina) and Last Author (Pacios, Luis F.).

the author responsible for correspondence tasks has been Pacios, Luis F..

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Awards linked to the item

This research is funded by Spanish Ministerio de Ciencia e Innovacion, contract grant BIO2009-0705. C.G.C. is supported by a grant from the Spanish FPI program. E.J.J. and F.R.W. are supported by the Austrian National Fund FWF grant SFB 4606-B19.
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