Repositori institucional URV
| URV's Author/s: | Carbó Martin, Jorge Juan / Poblet Rius, Josep Maria / Solé Daura, Albert |
| Author, as appears in the article.: | Sole-Daura, Albert; Poblet, Josep M; Carbo, Jorge J |
| Author's mail: | josepmaria.poblet@urv.cat j.carbo@urv.cat |
| Author identifier: | 0000-0002-4533-0623 0000-0002-3945-6721 |
| Journal publication year: | 2020 |
| Publication Type: | Journal Publications |
| ISSN: | 15213765 |
| APA: | Sole-Daura, Albert; Poblet, Josep M; Carbo, Jorge J (2020). Structure-Activity Relationships for the Affinity of Chaotropic Polyoxometalate Anions towards Proteins. Chemistry-A European Journal, 26(26), 5799-5809. DOI: 10.1002/chem.201905533 |
| Paper original source: | Chemistry-A European Journal. 26 (26): 5799-5809 |
| Abstract: | The influence of the composition of chaotropic polyoxometalate (POM) anions on their affinity to biological systems was studied by means of atomistic molecular dynamics (MD) simulations. The variations in the affinity to hen egg-white lysozyme (HEWL) were analyzed along two series of POMs whereby the charge or the size and shape of the metal cluster are modified systematically. Our simulations revealed a quadratic relationship between the charge of the POM and its affinity to HEWL as a consequence of the parabolic growth of POM...water interaction with the charge. As the charge increases, POMs become less chaotropic (more kosmotropic) increasing the number and the strength of POM-water hydrogen bonds and structuring the solvation shell around the POM. This atomistic description explains the proportionally larger desolvation energies and less protein affinity for highly charged POMs, and consequently, the preference for moderate charge densities (q/M=0.33). Also, our simulations suggest that POM...protein interactions are size-specific. The cationic pockets of HEWL protein show a preference for Keggin-like structures, which display the optimal dimensions (approximate to 1 nm). Finally, we developed a quantitative multidimensional model for protein affinity with predictive ability (r(2)=0.97; q(2)=0.88) using two molecular descriptors that account for the charge density (charge per metal atom ratio; q/M) and the size and shape (shape weighted-volume; V-S). |
| Article's DOI: | 10.1002/chem.201905533 |
| Link to the original source: | https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905533 |
| Paper version: | info:eu-repo/semantics/acceptedVersion |
| licence for use: | https://creativecommons.org/licenses/by/3.0/es/ |
| Department: | Química Física i Inorgànica |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| Thematic Areas: | Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física |
| Keywords: | Water Tungsten compounds Structure–activity relationships Structure-activity relationships Structure-activity relationship Selective hydrolysis Protein interactions Polyoxometalates Polyoxometalate i Muramidase Molecular-dynamics simulations Molecular dynamics simulation Molecular dynamics Inhibitors Hydrogen bonding Human serum-albumin Hen egg lysozyme Egg-white lysozyme Crystallography Charge Chaotropic anions Cations Bond hydrolysis Binding-affinity Anions protein interactions polyoxometalates molecular dynamics chaotropic anions |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2025-02-19 |
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