Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Henrik Keränen"'
Publikováno v:
PLoS ONE, Vol 9, Iss 10, p e108492 (2014)
To predict structural and energetic effects of point mutations on ligand binding is of considerable interest in biochemistry and pharmacology. This is not only useful in connection with site-directed mutagenesis experiments, but could also allow inte
Externí odkaz:
https://doaj.org/article/7af1d254a1b04131aa9e60ba532b2119
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 4, Iss 5, p e676 (2010)
Chagas disease, caused by the unicellular parasite Trypanosoma cruzi, claims 50,000 lives annually and is the leading cause of infectious myocarditis in the world. As current antichagastic therapies like nifurtimox and benznidazole are highly toxic,
Externí odkaz:
https://doaj.org/article/2986bb58d09f4e25a528af8f7c1cd23f
Autor:
María Majellaro, Robert M. Cooke, Andrei Zhukov, Andrew S. Doré, Francesca Deflorian, Henrik Keränen, Hugo Gutiérrez-de-Terán, Grégory Verdon, Miles Congreve, Johan Åqvist, Eddy Sotelo, Jhonny Azuaje, Xerardo García-Mera, Chris de Graaf, Willem Jespers, Jonathan S. Mason
Publikováno v:
Angewandte Chemie (International Ed. in English)
Minerva: Repositorio Institucional de la Universidad de Santiago de Compostela
Universidad de Santiago de Compostela (USC)
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
Minerva: Repositorio Institucional de la Universidad de Santiago de Compostela
Universidad de Santiago de Compostela (USC)
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X‐ray crystallography to reveal the binding mode of an antagonist series to the A2A adenosine receptor (AR)
Autor:
Willem Jespers, Grégory Verdon, Jhonny Azuaje, Maria Majellaro, Henrik Keränen, Xerardo García‐Mera, Miles Congreve, Francesca Deflorian, Chris Graaf, Andrei Zhukov, Andrew S. Doré, Jonathan S. Mason, Johan Åqvist, Robert M. Cooke, Eddy Sotelo, Hugo Gutiérrez‐de‐Terán
Publikováno v:
Angewandte Chemie.
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-10 (2018)
Scientific Reports
Scientific Reports
A congeneric series of 21 phosphodiesterase 2 (PDE2) inhibitors are reported. Crystal structures show how the molecules can occupy a ‘top-pocket’ of the active site. Molecules with small substituents do not enter the pocket, a critical leucine (L
Autor:
Daniel Oehlrich, Myriam Ciordia, Andrés A. Trabanco, Laura Pérez-Benito, Francisca Delgado, Thomas Steinbrecher, Gary Tresadern, Henrik Keränen, Herman van Vlijmen
Publikováno v:
Journal of Chemical Theory and Computation. 13:1439-1453
A series of acylguanidine beta secretase 1 (BACE1) inhibitors with modified scaffold and P3 pocket substituent was synthesized and studied with free energy perturbation (FEP) calculations. The resulting molecules showed potencies in enzymatic BACE1 i
Publikováno v:
Chemical Communications. 51:3522-3525
A general computational scheme to evaluate the effects of single point mutations on ligand binding is reported. This scheme is applied to characterize agonist binding to the A2A adenosine receptor, and is found to accurately explain how point mutatio
Autor:
Anna Stary-Weinzinger, Bert L. de Groot, Göran Wallin, Johan Åqvist, Lars Boukharta, Henrik Keränen
Publikováno v:
Biochemistry
The hERG potassium channel is of major pharmaceutical importance, and its blockade by various compounds, potentially causing serious cardiac side effects, is a major problem in drug development. Despite the large amounts of existing biochemical data
Autor:
Hugo, Gutiérrez-de-Terán, Henrik, Keränen, Jhonny, Azuaje, David, Rodríguez, Johan, Åqvist, Eddy, Sotelo
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 1272
The recent availability of several GPCR crystal structures now contributes decisively to the perspective of structure-based ligand design. In this context, computational approaches are extremely helpful, particularly if properly integrated in drug de
Autor:
David Rodríguez, Hugo Gutiérrez-de-Terán, Eddy Sotelo, Henrik Keränen, Johan Åqvist, Jhonny Azuaje
Publikováno v:
Methods in Molecular Biology ISBN: 9781493923359
The recent availability of several GPCR crystal structures now contributes decisively to the perspective of structure-based ligand design. In this context, computational approaches are extremely helpful, particularly if properly integrated in drug de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9f1f268465cc6b58b24a44a5c15fbdd
https://doi.org/10.1007/978-1-4939-2336-6_19
https://doi.org/10.1007/978-1-4939-2336-6_19