Autor según el artículo: Gil A; Carbó JJ
Departamento: Química Física i Inorgànica
Autor/es de la URV: Carbó Martin, Jorge Juan
Palabras clave: Protein Polyoxometalate Phosphoester hydrolysis Peptide hydrolysis Molecular dynamics Dft Computational chemistry Artificial enzymes
Resumen: 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.
Áreas temáticas: 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
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: j.carbo@urv.cat
Identificador del autor: 0000-0002-3945-6721
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://www.frontiersin.org/articles/10.3389/fchem.2022.876630/full
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Frontiers In Chemistry. 10
Referencia de l'ítem segons les normes 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
DOI del artículo: 10.3389/fchem.2022.876630
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2022
Tipo de publicación: Journal Publications