Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach

The hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential model was employed for Favipiravir, using the intramolecular geometry and charge distribution from qua...

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Autores: Skarmoutsos, Ioannis, Maurin, Guillaume, Guàrdia Manuel, Elvira|||0000-0002-4569-534X, Samios, Jannis
Tipo de recurso: artículo
Fecha de publicación:2020
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/340735
Acceso en línea:https://hdl.handle.net/2117/340735
https://dx.doi.org/10.1246/bcsj.20200163
Access Level:acceso abierto
Palabra clave:Molecular dynamics
Favipiravir
Hydration structure
Dinàmica molecular
Àrees temàtiques de la UPC::Física
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spelling Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approachSkarmoutsos, IoannisMaurin, GuillaumeGuàrdia Manuel, Elvira|||0000-0002-4569-534XSamios, JannisMolecular dynamicsFavipiravirHydration structureMolecular dynamicsDinàmica molecularÀrees temàtiques de la UPC::FísicaThe hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential model was employed for Favipiravir, using the intramolecular geometry and charge distribution from quantum chemical calculations performed in the present treatment and adopting well-established Lennard-Jones parameters. The hydration structure and related dynamics were further investigated by means of classical molecular dynamics simulations. These calculations have revealed the existence of different types of hydrogen bonds between Favipiravir and the surrounding water molecules, with continuous lifetimes in the sub picosecond range and intermittent lifetimes in the range of 0.8–5.4 ps. The self-diffusion coefficient of Favipiravir at 298.15 K was found to be three times lower than the value obtained for water in solution, while comparable to the values measured for other common painkillers, anti-inflammatory drugs, antibiotics and corticosteroids for asthma treatment. It was also revealed that the rotational motions of Favipiravir are more retarded in comparison with water and this is reflected in the calculated reorientational correlation times of specific intramolecular vectors. The results obtained could be useful for further pharmacokinetic and computer-aided docking studies to evaluate the efficiency of this antiviral drug.20202020-11-1520212021-03-02journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/340735https://dx.doi.org/10.1246/bcsj.20200163reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivs 3.0 Spainhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/3407352026-05-27T15:37:01Z
dc.title.none.fl_str_mv Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
title Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
spellingShingle Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
Skarmoutsos, Ioannis
Molecular dynamics
Favipiravir
Hydration structure
Molecular dynamics
Dinàmica molecular
Àrees temàtiques de la UPC::Física
title_short Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
title_full Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
title_fullStr Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
title_full_unstemmed Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
title_sort Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
dc.creator.none.fl_str_mv Skarmoutsos, Ioannis
Maurin, Guillaume
Guàrdia Manuel, Elvira|||0000-0002-4569-534X
Samios, Jannis
author Skarmoutsos, Ioannis
author_facet Skarmoutsos, Ioannis
Maurin, Guillaume
Guàrdia Manuel, Elvira|||0000-0002-4569-534X
Samios, Jannis
author_role author
author2 Maurin, Guillaume
Guàrdia Manuel, Elvira|||0000-0002-4569-534X
Samios, Jannis
author2_role author
author
author
dc.subject.none.fl_str_mv Molecular dynamics
Favipiravir
Hydration structure
Molecular dynamics
Dinàmica molecular
Àrees temàtiques de la UPC::Física
topic Molecular dynamics
Favipiravir
Hydration structure
Molecular dynamics
Dinàmica molecular
Àrees temàtiques de la UPC::Física
description The hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential model was employed for Favipiravir, using the intramolecular geometry and charge distribution from quantum chemical calculations performed in the present treatment and adopting well-established Lennard-Jones parameters. The hydration structure and related dynamics were further investigated by means of classical molecular dynamics simulations. These calculations have revealed the existence of different types of hydrogen bonds between Favipiravir and the surrounding water molecules, with continuous lifetimes in the sub picosecond range and intermittent lifetimes in the range of 0.8–5.4 ps. The self-diffusion coefficient of Favipiravir at 298.15 K was found to be three times lower than the value obtained for water in solution, while comparable to the values measured for other common painkillers, anti-inflammatory drugs, antibiotics and corticosteroids for asthma treatment. It was also revealed that the rotational motions of Favipiravir are more retarded in comparison with water and this is reflected in the calculated reorientational correlation times of specific intramolecular vectors. The results obtained could be useful for further pharmacokinetic and computer-aided docking studies to evaluate the efficiency of this antiviral drug.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020-11-15
2021
2021-03-02
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/340735
https://dx.doi.org/10.1246/bcsj.20200163
url https://hdl.handle.net/2117/340735
https://dx.doi.org/10.1246/bcsj.20200163
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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