Search Results - "Smiesko, Martin"

HPLC-Based Activity Profiling for GABAA Receptor Modulators in Extracts: Validation of an Approach Utilizing a Larval Zebrafish Locomotor Assay by Moradi-Afrapoli, Fahimeh, Ebrahimi, Samad Nejad, Smiesko, Martin, Hamburger, Matthias

“…Gamma-aminobutyric acid type A (GABAA) receptors are major inhibitory neurotransmitter receptors in the central nervous system and a target for numerous…”
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Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results by Fischer, André, Smieško, Martin, Sellner, Manuel, Lill, Markus A

“…Molecular docking is a computational method widely used in drug discovery. Due to the inherent inaccuracies of molecular docking, visual inspection of binding…”
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Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules by Wahl, Joel, Smieško, Martin

“…Improved sampling methodologies, more accurate force fields, and access to longer simulation time scales have led to an increased application of Relative…”
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Carbohydrate–Lectin Interactions: An Unexpected Contribution to Affinity by Navarra, Giulio, Zihlmann, Pascal, Jakob, Roman P., Stangier, Katja, Preston, Roland C., Rabbani, Said, Smiesko, Martin, Wagner, Bea, Maier, Timm, Ernst, Beat

“…Uropathogenic E. coli exploit PapG‐II adhesin for infecting host cells of the kidney; the expression of PapG‐II at the tip of bacterial pili correlates with…”
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Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction by Wahl, Joel, Smieško, Martin

“…The androgen receptor (AR) is a key target for the development of drugs targeting hormone-dependent prostate cancer, but has also an important role in…”
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Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds by Fischer, André, Sellner, Manuel, Neranjan, Santhosh, Smieško, Martin, Lill, Markus A

“…The rapid outbreak of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China followed by its spread around the world poses a serious…”
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Ligand Pathways in Nuclear Receptors by Fischer, André, Smieško, Martin

“…Nuclear receptors (NRs) are ligand-inducible transcription factors that play an essential role in a multitude of physiological processes as well as diseases,…”
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A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment by Fischer, André, Smieško, Martin

“…Cytochrome P450 enzymes (CYPs) are the largest group of enzymes involved in human drug metabolism. Ligand tunnels connect their active site buried at the core…”
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OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data by Vedani, Angelo, Dobler, Max, Hu, Zhenquan, Smieško, Martin

“…The VirtualToxLab is an in silico technology for estimating the toxic potential—endocrine and metabolic disruption, some aspects of carcinogenicity and…”
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Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations by Don, Charleen G, Smieško, Martin

“…The xenobiotic metabolizing enzyme CYP2D6 is the P450 cytochrome family member with the highest rate of polymorphism. This causes changes in the enzyme…”
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Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations by Wahl, Joel, Smieško, Martin

“…Computational methods, namely molecular dynamics (MD) simulations in combination with inhomogeneous fluid solvation theory (IFST) were used to retrospectively…”
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DOLINA – Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear Receptors by SMIESKO, Martin

“…Docking algorithms allowing for ligand and – to various extent – also protein flexibility are nowadays replacing techniques based on rigid protocols. The…”
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Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution by Fischer, André, Smieško, Martin

“…The membrane-anchored enzyme Cytochrome P450 2D6 (CYP2D6) is involved in the metabolism of around 25% of marketed drugs and its metabolic performance shows a…”
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Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity by Fischer, André, Smieško, Martin

“…Nuclear receptors (NRs) are highly relevant drug targets in major indications such as oncologic, metabolic, reproductive, and immunologic diseases. However,…”
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AcquaAlta: A Directional Approach to the Solvation of Ligand–Protein Complexes by Rossato, Gianluca, Ernst, Beat, Vedani, Angelo, Smieško, Martin

“…Water molecules mediating polar interactions in ligand–protein complexes can substantially contribute to binding affinity and specificity. To account for such…”
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Conformational Changes of Thyroid Receptors in Response to Antagonists by Fischer, André, Frehner, Gabriela, Lill, Markus A, Smieško, Martin

“…Thyroid hormone receptors (TRs) play a critical role in human development, growth, and metabolism. Antagonists of TRs offer an attractive strategy to treat…”
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Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity by Reinhardt, Jakob K, Klemd, Amy M, Danton, Ombeline, De Mieri, Maria, Smieško, Martin, Huber, Roman, Bürgi, Thomas, Gründemann, Carsten, Hamburger, Matthias

“…A library of extracts from plants used in Chinese Traditional Medicine was screened for inhibition of T lymphocyte proliferation. An ethyl acetate extract from…”
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Species-specific differences in the inhibition of 11β-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole by Inderbinen, Silvia G., Zogg, Michael, Kley, Manuel, Smieško, Martin, Odermatt, Alex

“…11β-hydroxysteroid dehydrogenase 2 (11β-HSD2) converts active 11β-hydroxyglucocorticoids to their inactive 11-keto forms, thereby preventing inappropriate…”
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Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function by Don, Charleen G, Smieško, Martin

“…Characterization of cytochrome P450 2D6 (CYP2D6) and the impact of the major identified allelic variants on the activity of one of the most dominating…”
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A battery of in silico models application for pesticides exerting reproductive health effects: Assessment of performance and prioritization of mechanistic studies by Kolesnyk, Serhii, Prodanchuk, Mykola, Zhminko, Petro, Kolianchuk, Yana, Bubalo, Nataliia, Odermatt, Alex, Smieško, Martin

“…Given the high attention to endocrine disrupting chemicals (EDC), there is an urgent need for the development of rapid and reliable approaches for the…”
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