Výsledky vyhledávání - "Eva Stjernschantz"

CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

Autor: Chris Oostenbrink, Lovorka Perić-Hassler, Eva Stjernschantz, Daan P. Geerke

Publikováno v: International Journal of Molecular Sciences, Vol 14, Iss 12, Pp 24514-24530 (2013)
International Journal of Molecular Sciences
International Journal of Molecular Sciences, 14(12), 24514-24530. Multidisciplinary Digital Publishing Institute (MDPI)
Peric-Hassler, L, Stjernschantz, E M, Oostenbrink, B C & Geerke, D P 2013, ' CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations ', International Journal of Molecular Sciences, vol. 14, no. 12, pp. 24514-24530 . https://doi.org/10.3390/ijms141224514
International Journal of Molecular Sciences; Volume 14; Issue 12; Pages: 24514-24530

Because of the large flexibility and malleability of Cytochrome P450 enzymes (CYPs), in silico prediction of CYP binding affinities to drugs and other xenobiotic compounds is a true challenge. In the current work, we use an iterative linear interacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a03c1c869f2d0567465f9739d80c4b9a
https://doi.org/10.3390/ijms141224514

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Comparison of murine and human estrogen sulfotransferase inhibition in vitro and in silico-implications for differences in activity, subunit dimerization and substrate inhibition

Autor: Jelle Reinen, Walter Meinl, Hansruedi Glatt, Chris Oostenbrink, Beena J. George, Nico P. E. Vermeulen, Eva Stjernschantz

Publikováno v: Molecular and Cellular Endocrinology, 137(1-2), 127-140. Elsevier Ireland Ltd
Stjernschantz, E M, Reinen, J, Meinl, W, George, B J, Glatt, H, Vermeulen, N P E & Oostenbrink, C 2010, ' Comparison of murine and human estrogen sulfotransferase inhibition in vitro and in silico-implications for differences in activity, subunit dimerization and substrate inhibition ', Molecular and Cellular Endocrinology, vol. 137, no. 1-2, pp. 127-140 . https://doi.org/10.1016/j.mce.2009.12.001
Molecular and Cellular Endocrinology
Molecular and Cellular Endocrinology, Elsevier, 2010, 317 (1-2), pp.127. ⟨10.1016/j.mce.2009.12.001⟩

It is well established that various endocrine disrupting compounds (EDCs) can inhibit human estrogen sulfotransferase (SULT1E1). In this study, we investigate murine SULT1E1 inhibition in vitro and in silico and compare this to data for the human enz

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf718b23d408ad0600cdfd93c1940f3b
https://hdl.handle.net/1871/45205

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Improved Ligand-Protein binding affinity predictions using multiple binding modes

Autor: Chris Oostenbrink, Eva Stjernschantz

Publikováno v: Biophysical Journal, 998, 2682-2691. Biophysical Society
Stjernschantz, E M & Oostenbrink, B C 2010, ' Improved Ligand-Protein binding affinity predictions using multiple binding modes. ', Biophysical Journal, vol. 998, pp. 2682-2691 . https://doi.org/10.1016/j.bpj.2010.02.034

Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major challenge in the lead optimization stage in drug development. In general, docking and scoring functions perform unsatisfactorily in this application. Dockin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3557ccbe29e02bbceeb77aee21e54c10
https://doi.org/10.1016/j.bpj.2010.02.034

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Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

Autor: Chris Oostenbrink, Nico P. E. Vermeulen, Eva Stjernschantz

Publikováno v: Stjernschantz, E M, Vermeulen, N P E & Oostenbrink, C 2008, ' Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450 ', Expert Opinion on Drug Metabolism and Toxicology, vol. 4, no. 5, pp. 513-27 . https://doi.org/10.1517/17425255.4.5.513
Expert Opinion on Drug Metabolism and Toxicology, 4(5), 513-27. Informa Healthcare

Background: Early in-vitro consideration of metabolism and inhibition of cytochrome P450 has proven its merits over the last 15 years. Simultaneously, many computational drug-design methods have been developed, and are being applied to study the inte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4c3da739830999623125a4e19515661
https://doi.org/10.1517/17425255.4.5.513

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Identification of critical residues in novel drug metabolizing mutants of cytochrome P450 BM3 using random mutagenesis

Autor: Chris Oostenbrink, Jan N. M. Commandeur, Jeroen Lastdrager, Nico P. E. Vermeulen, Eva Stjernschantz, Barbara M A van Vugt-Lussenburg

Publikováno v: van Vugt-Lussenburg, B M A, Stjernschantz, E M, Lastdrager, J, Oostenbrink, C, Vermeulen, N P E & Commandeur, J N M 2007, ' Identification of critical residues in novel drug metabolizing mutants of cytochrome P450 BM3 using random mutagenesis ', Journal of Medicinal Chemistry, vol. 50, no. 3, pp. 455-61 . https://doi.org/10.1021/jm0609061
Journal of Medicinal Chemistry, 50(3), 455-61. American Chemical Society

Previously, we've described a site-directed triple mutant of cytochrome P450 BM3 (BM3) that is able to convert various drugs (van Vugt-Lussenburg, B. M. A., et al. Biochem. Biophys. Res. Commun. 2006, 346, 810-818). In the present study, random mutag

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::326612cd7733b5c30e922c9ab9690e04
https://doi.org/10.1021/jm0609061

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Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method

Autor: Micael Jacobsson, Chris Oostenbrink, Carmen Medina, Eva Stjernschantz, John Marelius, Nico P. E. Vermeulen

Publikováno v: Journal of Chemical Information and Modeling, 46(5), 1972-83. American Chemical Society
Stjernschantz, E M, Marelius, J, Medina, C, Jacobsson, M, Vermeulen, N P E & Oostenbrink, C 2006, ' Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method ', Journal of Chemical Information and Modeling, vol. 46, no. 5, pp. 1972-83 . https://doi.org/10.1021/ci0601214

An extensive evaluation of the linear interaction energy (LIE) method for the prediction of binding affinity of docked compounds has been performed, with an emphasis on its applicability in lead optimization. An automated setup is presented, which al

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::946855b5bd20827863970f12d470197c
https://doi.org/10.1021/ci0601214

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Structural rationalization of novel drug metabolizing mutants of cytochrome P450BM3

Autor: Jan N. M. Commandeur, Alois Bonifacio, Eva Stjernschantz, Barbara M A van Vugt-Lussenburg, Gert van der Zwan, Stephanie B.A. de Beer, Chris Oostenbrink, Cees Gooijer, Nico P. E. Vermeulen

Publikováno v: Proteins, 71(1), 336-352. Wiley-Liss Inc.
Stiernschantz, E, van Vugt-Lussenburg, B M A, Bonifacio, A, de Beer, S B A, van der Zwan, G, Gooijer, C, Commandeur, J N M, Vermeulen, N P E & Oostenbrink, C 2008, ' Structural rationalization of novel drug metabolizing mutants of cytochrome P450BM3 ', Proteins, vol. 71, no. 1, pp. 336-352 . https://doi.org/10.1002/prot.21697

Three newly discovered drug metabolizing mutants of cytochrome P450 BM3 (van Vugt-Lussenburg et al., Identification of critical residues in novel drug metabolizing mutants of Cytochrome P450 BM3 using random mutagenesis, J Med Chem 2007;50:455–461)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0da364deba7ccbd810dc9ba6a5c2f35d
https://research.vu.nl/en/publications/56ad7bfb-5b19-4b7a-9945-b0e495737a48

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LIGAND-PROTEIN DOCKING AND MOLECULAR DYNAMICS SIMULATIONS AND APPLICATIONS IN CYTOCHROMES P450

Autor: Nico P.E. Vermeulen, Chris de Graaf, Eva Stjernschantz, Anton Feenstra, Chris Oostenbrink, B.

Publikováno v: Vermeulen, N P E, de Graaf, C, Stjernschantz, E, Feenstra, A & Oostenbrink, B C 2007, ' LIGAND-PROTEIN DOCKING AND MOLECULAR DYNAMICS SIMULATIONS AND APPLICATIONS IN CYTOCHROMES P450 ', Drug Metabolism Reviews, vol. 39, pp. 13-13 .
Vrije Universiteit Amsterdam
Drug Metabolism Reviews, 39, 13-13. Informa Healthcare

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https://hdl.handle.net/1871.1/0d36b1c0-a6cd-4058-b32d-cdb82b10a778

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Improving structure-based virtual screening by multivariate analysis of scoring data

Autor: Per Lidén, Ulf Norinder, Micael Jacobsson, Henrik Boström, Eva Stjernschantz

Publikováno v: Journal of medicinal chemistry. 46(26)

Three different multivariate statistical methods, PLS discriminant analysis, rule-based methods, and Bayesian classification, have been applied to multidimensional scoring data from four different target proteins: estrogen receptor alpha (ERalpha), m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cfa133f4c0c5dd14dd13698bb2312a8
https://pubmed.ncbi.nlm.nih.gov/14667231

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