Modeling of the adsorption of a protein-fragment on kaolinite with potential antiviral activity.
Adsorption
Glycoprotein E1
Hepatitis C virus
Hydration
Kaolinite
Molecular dynamics
Transmembrane domain
Virus sorption on minerals
Journal
Applied clay science
ISSN: 0169-1317
Titre abrégé: Appl Clay Sci
Pays: Netherlands
ID NLM: 101525617
Informations de publication
Date de publication:
01 Dec 2020
01 Dec 2020
Historique:
received:
14
03
2020
revised:
02
09
2020
accepted:
25
09
2020
entrez:
20
10
2020
pubmed:
21
10
2020
medline:
21
10
2020
Statut:
ppublish
Résumé
This work aimed at studying the potentiality of interactions between kaolinite surfaces and a protein-fragment (350-370 amino acid units) extracted from the glycoprotein E1 in the transmembrane domain (TMD) of hepatitis C virus capsid. A computational work was performed for locating the potential electrostatic interaction sites between kaolinite aluminol and siloxane surfaces and the residues of this protein-fragment ligand, monitoring the possible conformational changes. This hydrated neutralized kaolinite/protein-fragment system was simulated by means of molecular modeling based on atomistic force fields based on empirical interatomic potentials and molecular dynamic (MD) simulations. The MD calculations indicated that the studied protein-fragment interacted with the kaolinite surfaces with an exothermic process and structural distortions were observed, particularly with the hydrophilic aluminol surface by favorable adsorption energy. The viral units isolation or trapping by the adsorption on the kaolinite nanoparticles producing structural distortion of the peptide ligands could lead to the blockage of the entry on the receptor and hence a lack of viral activity would be produced. Therefore, these findings with the proposed insights could be an useful information for the next experimental and development studies in the area of discovering inhibitors of the global challenged hepatitis and other pathogenic viruses based on the phyllosilicate surface activity. These MD studies can be extended to other viruses like the COVID-19 interacting with silicate minerals surfaces.
Identifiants
pubmed: 33078035
doi: 10.1016/j.clay.2020.105865
pii: S0169-1317(20)30430-0
pmc: PMC7556793
doi:
Types de publication
Journal Article
Langues
eng
Pagination
105865Informations de copyright
© 2020 Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
None.
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