Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.

Autor: Dos Santos AF; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil. andre.santos@ufn.edu.br., Martins MO; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil., Lameira J; Institute of Biological Sciences, Federal University of Pará-UFPA, Belém, PA, Brazil., de Oliveira Araújo J; Institute of Biological Sciences, Federal University of Pará-UFPA, Belém, PA, Brazil., Frizzo MS; Postgraduate Program in Chemical Engineering-PosENQ, Federal University of Santa Catarina-UFSC, Florianopolis, SC, Brazil., Davidson CB; Postgraduate Program in Nanosciences: Laboratory of Cell Culture and Bioactive Effects, Franciscan University-UFN, Santa Maria, RS, Brazil., de Souza DV; Postgraduate Program in Nanosciences: Laboratory of Cell Culture and Bioactive Effects, Franciscan University-UFN, Santa Maria, RS, Brazil., Machado AK; Postgraduate Program in Nanosciences: Laboratory of Cell Culture and Bioactive Effects, Franciscan University-UFN, Santa Maria, RS, Brazil., Mortari SR; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil., Druzian DM; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil., Tonel MZ; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil., da Silva IZ; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil., Fagan SB; Postgraduate Program in Nanoscience: Laboratory of Simulation and Modeling of Nanomaterials-LASIMON, Franciscan University-UFN, Andradas Street, 1614, Santa Maria, RS, 97010-030, Brazil.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2023 Jul 07; Vol. 29 (8), pp. 235. Date of Electronic Publication: 2023 Jul 07.
DOI: 10.1007/s00894-023-05645-x
Abstrakt: Context: Heparin, one of the drugs reused in studies with antiviral activity, was chosen to investigate a possible blockade of the SARS-CoV-2 spike protein for viral entry through computational simulations and experimental analysis. Heparin was associated to graphene oxide to increase in the binding affinity in biological system. First, the electronic and chemical interaction between the molecules was analyzed through ab initio simulations. Later, we evaluate the biological compatibility of the nanosystems, in the target of the spike protein, through molecular docking. The results show that graphene oxide interacts with the heparin with an increase in the affinity energy with the spike protein, indicating a possible increment in the antiviral activity. Experimental analysis of synthesis and morphology of the nanostructures were carried out, indicating heparin absorption by graphene oxide, confirming the results of the first principle simulations. Experimental tests were conducted on the structure and surface of the nanomaterial, confirming the heparin aggregation on the synthesis with a size between the GO layers of 7.44 Å, indicating a C-O type bond, and exhibiting a hydrophilic surface characteristic (36.2°).
Methods: Computational simulations of the ab initio with SIESTA code, LDA approximations, and an energy shift of 0.05 eV. Molecular docking simulations were performed in the AutoDock Vina software integrated with the AMDock Tools Software using the AMBER force field. GO, GO@2.5Heparin, and GO@5Heparin were synthesized by Hummers and impregnation methods, respectively, and characterized by X-ray diffraction and surface contact angle.
(© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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