Articles producció científica> Química Física i Inorgànica

Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems

  • Identification data

    Identifier: imarina:9262044
  • Authors:

    Gil A
    Carbó JJ
  • Others:

    Author, as appears in the article.: Gil A; Carbó JJ
    Department: Química Física i Inorgànica
    URV's Author/s: Carbó Martin, Jorge Juan
    Keywords: Protein Polyoxometalate Phosphoester hydrolysis Peptide hydrolysis Molecular dynamics Dft Computational chemistry Artificial enzymes
    Abstract: Polyoxometalates (POMs) structures have raised considerable interest for the last years in their application to biological processes and medicine. Within this area, our mini-review shows that computational modelling is an emerging tool, which can play an important role in understanding the interaction of POMs with biological systems and the mechanisms responsible of their activity, otherwise difficult to achieve experimentally. During recent years, computational studies have mainly focused on the analysis of POM binding to proteins and other systems such as lipid bilayers and nucleic acids, and on the characterization of reaction mechanisms of POMs acting as artificial metalloproteases and phosphoesterases. From early docking studies locating binding sites, molecular dynamics (MD) simulations have allowed to characterize the nature of POM···protein interactions, and to evaluate the effect of the charge, size, and shape of the POM on protein affinity, including also, the atomistic description of chaotropic character of POM anions. Although these studies rely on the interaction with proteins and nucleic acid models, the results could be extrapolated to other biomolecules such as carbohydrates, triglycerides, steroids, terpenes, etc. Combining MD simulations with quantum mechanics/molecular mechanics (QM/MM) methods and DFT calculations on cluster models, computational studies are starting to shed light on the factors governing the activity and selectivity for the hydrolysis of peptide and phosphoester bonds catalysed by POMs.
    Thematic Areas: Química Medicina ii Medicina i Materiais Interdisciplinar General chemistry Farmacia Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Biotecnología Biodiversidade
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: j.carbo@urv.cat
    Author identifier: 0000-0002-3945-6721
    Record's date: 2024-07-20
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://www.frontiersin.org/articles/10.3389/fchem.2022.876630/full
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Frontiers In Chemistry. 10
    APA: Gil A; Carbó JJ (2022). Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems. Frontiers In Chemistry, 10(), -. DOI: 10.3389/fchem.2022.876630
    Article's DOI: 10.3389/fchem.2022.876630
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2022
    Publication Type: Journal Publications
  • Keywords:

    Chemistry (Miscellaneous),Chemistry, Multidisciplinary
    Protein
    Polyoxometalate
    Phosphoester hydrolysis
    Peptide hydrolysis
    Molecular dynamics
    Dft
    Computational chemistry
    Artificial enzymes
    Química
    Medicina ii
    Medicina i
    Materiais
    Interdisciplinar
    General chemistry
    Farmacia
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Chemistry, multidisciplinary
    Chemistry (miscellaneous)
    Chemistry (all)
    Biotecnología
    Biodiversidade
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