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Multilayered Modelling of the Metallation of Biological Targets

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Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

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Abstract

The unique property of metals – the remarkable ability to modulate the electronic structure of both metal center and bound ligands – is the reason for their omnipresence in enzymes and in metal-coordinating biological factors. Modern metallodrug chemistry began with the serendipitous unveiling of the antitumour properties of cisplatin, followed by an avalanche of synthesized novel metallodrugs. The metallation of biological targets has then become a new paradigm in the field of bioinorganic chemistry, and a plethora of computational approaches have been developed and utilized to ease the detailed comprehension of its mechnisms with a focus on medical applications. Studies of the electronic structure of metallodrugs and of the coordination of metal elements with biomolecular ligands, as well as an accurate description of both thermodynamics and kinetics of reactions with biomolecules, are crucial for development of novel metallodrugs with improved therapeutic profiles. Here, we provide an account of the application of multilayered computational schemes developed in our group for the study of processes leading and/or culminating with the metallation of biomolecules, the key step in the mechanism of action of metallodrugs.

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Authors and Affiliations

  1. Institut de Chimie Moleculaire de l’Université de Bourgogne (ICMUB), Université de Bourgogne Franche-Comté (UBFC), Avenue Alain Savary 9, Dijon, France

    Iogann Tolbatov

  2. Dipartimento di Farmacia, Università “G d’Annunzio” di Chieti-Pescara, via dei Vestini 31, Chieti, Italy

    Alessandro Marrone, Roberto Paciotti, Nazzareno Re & Cecilia Coletti

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  1. Iogann Tolbatov
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  2. Alessandro Marrone
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  3. Roberto Paciotti
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  4. Nazzareno Re
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  5. Cecilia Coletti
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Correspondence to Iogann Tolbatov .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Monash University, Clayton, VIC, Australia

    David Taniar

  7. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  8. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  9. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

  10. Polytechnic University of Bari, Bari, Italy

    Carmelo Maria Torre

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Tolbatov, I., Marrone, A., Paciotti, R., Re, N., Coletti, C. (2021). Multilayered Modelling of the Metallation of Biological Targets. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science(), vol 12958. Springer, Cham. https://doi.org/10.1007/978-3-030-87016-4_30

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