Investigating the Solvent Effects on Binding Affinity of PAHs-ExBox

Humans Polycyclic Aromatic Hydrocarbons / chemistry Solvents / chemistry Molecular Dynamics Simulation Water Acetonitriles

Journal

The journal of physical chemistry. B
ISSN: 1520-5207
Titre abrégé: J Phys Chem B
Pays: United States
ID NLM: 101157530

Informations de publication

Date de publication:
12 01 2023
Historique:
pubmed: 4 1 2023
medline: 14 1 2023
entrez: 3 1 2023
Statut: ppublish

Résumé

Polycyclic aromatic hydrocarbons (PAHs) are polluting agents, produced naturally or artificially, widely dispersed in the environment and potentially carcinogenic and immunotoxic to humans and animals, mainly for marine life. Recently, a tetracationic box-shaped cyclophane (ExBox

Identifiants

DOI: 10.1021/acs.jpcb.2c06271 PMID: 36594853
pubmed: 36594853
doi: 10.1021/acs.jpcb.2c06271
doi:

Substances chimiques

Polycyclic Aromatic Hydrocarbons 0
Solvents 0
Water 059QF0KO0R
acetonitrile Z072SB282N
Acetonitriles 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

249-260

Auteurs

Fábio P S Souza (FPS)

Departamento de Química, Universidade Federal de Santa Catarina (UFSC), Campus Universitário Trindade, 88040-900, Florianópolis, Santa Catarina, Brazil.
Instituto Federal Catarinense, 89070-270, Blumenau, Santa Catarina, Brazil.
ORCID: 0000-0001-6958-7442

Germano Heinzelmann (G)

Departamento de Física, Universidade Federal de Santa Catarina (UFSC), Campus Universitário Trindade, 88040-900, Florianópolis, Santa Catarina, Brazil.
ORCID: 0000-0001-7168-6941

Giovanni F Caramori (GF)

Departamento de Química, Universidade Federal de Santa Catarina (UFSC), Campus Universitário Trindade, 88040-900, Florianópolis, Santa Catarina, Brazil.
ORCID: 0000-0002-6455-7831

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Classifications MeSH

questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Investigating the Solvent Effects on Binding...
questionsmedicales.fr › Composés polycycliques › Hydrocarbures aromatiques polycycliques › Investigating the Solvent Effects on Binding...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Solvants › Investigating the Solvent Effects on Binding...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Investigating the Solvent Effects on Binding...
questionsmedicales.fr › Produits chimiques inorganiques › Composés de l'oxygène › Oxydes › Eau › Investigating the Solvent Effects on Binding...
questionsmedicales.fr › Composés chimiques organiques › Nitriles › Acétonitriles › Investigating the Solvent Effects on Binding...