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1.

In silico and in vitro assessment of drugs potentially causing adverse effects by inhibiting CYP17A1.

Kedzierski, Jacek; Jäger, Marie-Christin; Naeem, Sadaf; Odermatt, Alex; Smiesko, Martin.

Toxicol Appl Pharmacol ; 486: 116945, 2024 May.

Artículo en Inglés | MEDLINE | ID: mdl-38688424

2.

St. John's Wort Formulations Induce Rat CYP3A23-3A1 Independent of Their Hyperforin Content.

Schäfer, Anima M; Rysz, Marta A; Schädeli, Julia; Hübscher, Michelle; Khosravi, Haleh; Fehr, Michelle; Seibert, Isabell; Potterat, Olivier; Smiesko, Martin; Meyer Zu Schwabedissen, Henriette E.

Mol Pharmacol ; 105(1): 14-22, 2023 Dec 15.

Artículo en Inglés | MEDLINE | ID: mdl-37863663

3.

Virtual screening and biological evaluation to identify pharmaceuticals potentially causing hypertension and hypokalemia by inhibiting steroid 11ß-hydroxylase.

Jäger, Marie-Christin; Kedzierski, Jacek; Gell, Victoria; Wey, Tim; Kollár, Jakub; Winter, Denise V; Schuster, Daniela; Smiesko, Martin; Odermatt, Alex.

Toxicol Appl Pharmacol ; 475: 116638, 2023 09 15.

Artículo en Inglés | MEDLINE | ID: mdl-37499767

4.

A Structural-Reporter Group to Determine the Core Conformation of Sialyl Lewis^x Mimetics.

Wagner, Beatrice; Binder, Florian P C; Jiang, Xiaohua; Mühlethaler, Tobias; Preston, Roland C; Rabbani, Said; Smiesko, Martin; Schwardt, Oliver; Ernst, Beat.

Molecules ; 28(6)2023 Mar 13.

Artículo en Inglés | MEDLINE | ID: mdl-36985569

5.

A Dimerosesquiterpene and Sesquiterpene Lactones from Artemisia argyi Inhibiting Oncogenic PI3K/AKT Signaling in Melanoma Cells.

Dürr, Lara; Reinhardt, Jakob K; Dobrzynski, Maciej; Hell, Tanja; Smiesko, Martin; Pertz, Olivier; Hamburger, Matthias; Garo, Eliane.

J Nat Prod ; 85(11): 2557-2569, 2022 11 25.

Artículo en Inglés | MEDLINE | ID: mdl-36351173

6.

Species-specific differences in the inhibition of 11ß-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole.

Inderbinen, Silvia G; Zogg, Michael; Kley, Manuel; Smiesko, Martin; Odermatt, Alex.

Toxicol Appl Pharmacol ; 412: 115387, 2021 02 01.

Artículo en Inglés | MEDLINE | ID: mdl-33387577

7.

Conformational Changes of Thyroid Receptors in Response to Antagonists.

Fischer, André; Frehner, Gabriela; Lill, Markus A; Smiesko, Martin.

J Chem Inf Model ; 61(2): 1010-1019, 2021 02 22.

Artículo en Inglés | MEDLINE | ID: mdl-33449688

8.

Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds.

Fischer, André; Häuptli, Florian; Lill, Markus A; Smiesko, Martin.

J Chem Inf Model ; 61(2): 1001-1009, 2021 02 22.

Artículo en Inglés | MEDLINE | ID: mdl-33523669

9.

A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment.

Fischer, André; Smiesko, Martin.

Int J Mol Sci ; 22(24)2021 Dec 08.

Artículo en Inglés | MEDLINE | ID: mdl-34948012

10.

Conformational Landscape of Cytochrome P450 Reductase Interactions.

Sellner, Manuel; Fischer, Andre; Don, Charleen G; Smiesko, Martin.

Int J Mol Sci ; 22(3)2021 Jan 20.

Artículo en Inglés | MEDLINE | ID: mdl-33498551

11.

Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2.

Fischer, André; Sellner, Manuel; Mitusinska, Karolina; Bzówka, Maria; Lill, Markus A; Góra, Artur; Smiesko, Martin.

Int J Mol Sci ; 22(4)2021 Feb 19.

Artículo en Inglés | MEDLINE | ID: mdl-33669738

12.

Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations.

Don, Charleen G; Smiesko, Martin.

J Chem Inf Model ; 60(12): 6642-6653, 2020 12 28.

Artículo en Inglés | MEDLINE | ID: mdl-33269921

13.

Compounds from Toddalia asiatica: Immunosuppressant Activity and Absolute Configurations.

Reinhardt, Jakob K; Zimmermann-Klemd, Amy M; Danton, Ombeline; Smiesko, Martin; Gründemann, Carsten; Hamburger, Matthias.

J Nat Prod ; 83(10): 3012-3020, 2020 10 23.

Artículo en Inglés | MEDLINE | ID: mdl-33001647

14.

Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity.

Fischer, André; Smiesko, Martin.

Int J Mol Sci ; 21(2)2020 Jan 14.

Artículo en Inglés | MEDLINE | ID: mdl-31947677

15.

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds.

Fischer, André; Sellner, Manuel; Neranjan, Santhosh; Smiesko, Martin; Lill, Markus A.

Int J Mol Sci ; 21(10)2020 May 21.

Artículo en Inglés | MEDLINE | ID: mdl-32455534

16.

Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules.

Wahl, Joel; Smiesko, Martin.

J Chem Inf Model ; 59(2): 754-765, 2019 02 25.

Artículo en Inglés | MEDLINE | ID: mdl-30640456

17.

Ligand Pathways in Nuclear Receptors.

Fischer, André; Smiesko, Martin.

J Chem Inf Model ; 59(7): 3100-3109, 2019 07 22.

Artículo en Inglés | MEDLINE | ID: mdl-31246455

18.

Profiling withanolide A for therapeutic targets in neurodegenerative diseases.

Crane, Erika A; Heydenreuter, Wolfgang; Beck, Katharina R; Strajhar, Petra; Vomacka, Jan; Smiesko, Martin; Mons, Elma; Barth, Lydia; Neuburger, Markus; Vedani, Angelo; Odermatt, Alex; Sieber, Stephan A; Gademann, Karl.

Bioorg Med Chem ; 27(12): 2508-2520, 2019 06 15.

Artículo en Inglés | MEDLINE | ID: mdl-30929949

19.

Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity.

Reinhardt, Jakob K; Klemd, Amy M; Danton, Ombeline; De Mieri, Maria; Smiesko, Martin; Huber, Roman; Bürgi, Thomas; Gründemann, Carsten; Hamburger, Matthias.

J Nat Prod ; 82(6): 1424-1433, 2019 06 28.

Artículo en Inglés | MEDLINE | ID: mdl-31181920

20.

Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6.

Fischer, André; Don, Charleen G; Smiesko, Martin.

J Chem Inf Model ; 58(9): 1962-1975, 2018 09 24.

Artículo en Inglés | MEDLINE | ID: mdl-30126275

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In silico and in vitro assessment of drugs potentially causing adverse effects by inhibiting CYP17A1.

St. John's Wort Formulations Induce Rat CYP3A23-3A1 Independent of Their Hyperforin Content.

Virtual screening and biological evaluation to identify pharmaceuticals potentially causing hypertension and hypokalemia by inhibiting steroid 11ß-hydroxylase.

A Structural-Reporter Group to Determine the Core Conformation of Sialyl Lewis^x Mimetics.

A Dimerosesquiterpene and Sesquiterpene Lactones from Artemisia argyi Inhibiting Oncogenic PI3K/AKT Signaling in Melanoma Cells.

Species-specific differences in the inhibition of 11ß-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole.

Conformational Changes of Thyroid Receptors in Response to Antagonists.

Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds.

A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment.

Conformational Landscape of Cytochrome P450 Reductase Interactions.

Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2.

Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations.

Compounds from Toddalia asiatica: Immunosuppressant Activity and Absolute Configurations.

Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity.

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds.

Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules.

Ligand Pathways in Nuclear Receptors.

Profiling withanolide A for therapeutic targets in neurodegenerative diseases.

Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity.

Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6.