List of works - Daniela Schuster

11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches

scientific article

3D pharmacophores as tools for activity profiling

scientific article published on 01 December 2010

A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature

scientific article published on 14 August 2017

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling

scientific article

Anti-inflammatory Activity of Natural Geranylated Flavonoids: Cyclooxygenase and Lipoxygenase Inhibitory Properties and Proteomic Analysis

scientific article

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

scientific article

Carbonyl reduction of triadimefon by human and rodent 11β-hydroxysteroid dehydrogenase 1.

scientific article published on 16 February 2013

Catechol alkenyls from Semecarpus anacardium: acetylcholinesterase inhibition and binding mode predictions

scientific article published on 31 October 2011

Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2.

scientific article

Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species

scientific article published on August 2005

Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gamma

scientific article

Development and Validation of an In Silico P450 Profiler Based on Pharmacophore Models

article

Development of anti-viral agents using molecular modeling and virtual screening techniques

scientific article published on February 2011

Dihydrochalcone Glucosides from the Subaerial Parts of Thonningia sanguinea and Their in Vitro PTP1B Inhibitory Activities

scientific article published on 12 September 2018

Discovery and resupply of pharmacologically active plant-derived natural products: A review ⬇️

scientific article

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

scientific article

Discovery of depsides and depsidones from lichen as potent inhibitors of microsomal prostaglandin E2 synthase-1 using pharmacophore models

scientific article

Discovery of new liver X receptor agonists by pharmacophore modeling and shape-based virtual screening

scientific article published on 6 February 2014

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries

scientific article

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow

scientific article published in January 2009

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening

scientific article published on 27 September 2008

Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening

scientific article published on 19 July 2008

Discovery of novel, non-acidic mPGES-1 inhibitors by virtual screening with a multistep protocol

scientific article published on June 2015

Dual Inhibitory Action of a Novel AKR1C3 Inhibitor on Both Full-Length AR and the Variant AR-V7 in Enzalutamide Resistant Metastatic Castration Resistant Prostate Cancer

scientific article published on 28 July 2020

Elucidation of the molecular mechanism and the efficacy in vivo of a novel 1,4-benzoquinone that inhibits 5-lipoxygenase.

scientific article published on May 2014

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

scientific article published on January 2008

Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists

scientific article

Experimentally validated HERG pharmacophore models as cardiotoxicity prediction tools

scientific article

Exploration of Long-Chain Vitamin E Metabolites for the Discovery of a Highly Potent, Orally Effective, and Metabolically Stable 5-LOX Inhibitor that Limits Inflammation

scientific article published on 19 July 2021

Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction

scientific article published on 26 September 2020

Fluoxymesterone inhibits glucocorticoid inactivation

scholarly article by Cornelia Fuerstenberger et al published June 2012 in Toxicology Letters

Formation of threohydrobupropion from bupropion is dependent on 11β-hydroxysteroid dehydrogenase 1.

scientific article

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

scientific article

Honokiol and Magnolol: Insights into Their Antidermatophytic Effects

scientific article published in 2021

Honokiol: a non-adipogenic PPARγ agonist from nature

scientific article

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

scientific article published on 01 March 2009

Human Ether-à-go-go Related Gene (hERG) Channel Blocking Aporphine Alkaloids from Lotus Leaves and Their Quantitative Analysis in Dietary Weight Loss Supplements

scientific article published on 9 June 2015

Identification of bioactive natural products by pharmacophore-based virtual screening

scientific article

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

scientific article published on 12 February 2011

Identification of isosilybin a from milk thistle seeds as an agonist of peroxisome proliferator-activated receptor gamma

scientific article

Identification of novel liver X receptor activators by structure-based modeling

scientific article

Identification of plumericin as a potent new inhibitor of the NF-κB pathway with anti-inflammatory activity in vitro and in vivo

scientific article

Identification of the fungicide epoxiconazole by virtual screening and biological assessment as inhibitor of human 11β-hydroxylase and aldosterone synthase

scientific article published on 06 April 2019

Impact of wines and wine constituents on cyclooxygenase-1, cyclooxygenase-2, and 5-lipoxygenase catalytic activity.

scientific article published on 29 May 2014

Impaired oxidoreduction by 11β-hydroxysteroid dehydrogenase 1 results in the accumulation of 7-oxolithocholic acid

scientific article published on 09 August 2013

In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3.

scientific article published on 25 October 2010

In silico methods in the discovery of endocrine disrupting chemicals

scientific article published on 17 May 2013

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens ⬇️

scientific article published on 18 December 2008

Inhibition of in vitro leukotriene B4 biosynthesis in human neutrophil granulocytes and docking studies of natural quinones

scientific article published on 01 January 2013

Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase

scientific article published on 7 September 2013

Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

scientific article published on 21 July 2011

Leoligin, the major lignan from Edelweiss, inhibits 3-hydroxy-3-methyl-glutaryl-CoA reductase and reduces cholesterol levels in ApoE-/- mice.

scientific article published on 3 August 2016

Ligand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 inhibitors

scientific article

Lignans from Carthamus tinctorius suppress tryptophan breakdown via indoleamine 2,3-dioxygenase

scientific article published on 15 July 2013

Linked magnolol dimer as a selective PPARγ agonist - Structure-based rational design, synthesis, and bioactivity evaluation

scientific article

Magnolol dimer-derived fragments as PPARγ-selective probes

scientific article published on 01 October 2018

Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling

scientific article

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

scientific article

Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): a review

scientific article

New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells

scientific article

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

scientific article published on 01 March 2007

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening†

article

Pharmacological profile and efficiency in vivo of diflapolin, the first dual inhibitor of 5-lipoxygenase-activating protein and soluble epoxide hydrolase

scientific article published on 24 August 2017

Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations.

scientific article

Pharmacophore Modeling, Virtual Screening, and in Vitro Testing Reveal Haloperidol, Eprazinone, and Fenbutrazate as Neurokinin Receptors Ligands

scientific article published on 12 June 2014

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

scientific article

Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors

scientific article published in May 2006

Pharmacophore modeling and parallel screening for PPAR ligands

article

Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)

scientific article

Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio

scientific article published on January 2014

Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors

scientific article published on 01 December 2018

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

scientific article

Pharmacophore-based discovery of FXR-agonists. Part II: identification of bioactive triterpenes from Ganoderma lucidum

scientific article published on 29 September 2011

Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor

scientific article published on 30 November 2011

Pharmacophore-based virtual screening as a prioritization tool to assess mechanism-based cardiotoxic effects of small organic molecules

scholarly article by Daniela Schuster et al published August 2013 in Toxicology Letters

Pharmacophore-based virtual screening in the search for endocrine disrupting chemicals—Successful case studies

scholarly article by Anna Vuorinen et al published August 2013 in Toxicology Letters

Pistacia lentiscus Oleoresin: Virtual Screening and Identification of Masticadienonic and Isomasticadienonic Acids as Inhibitors of 11β-Hydroxysteroid Dehydrogenase 1.

scientific article published on 17 March 2015

Polyacetylenes from Notopterygium incisum--new selective partial agonists of peroxisome proliferator-activated receptor-gamma ⬇️

scientific article published on 22 April 2013

Polyacetylenes from Oplopanax horridus and Panax ginseng: Relationship between Structure and PPARγ Activation

scientific article published on 04 March 2020

Polyyne hybrid compounds from Notopterygium incisum with peroxisome proliferator-activated receptor gamma agonistic effects

scientific article published on 21 October 2014

Potent inhibition of human 5-lipoxygenase and microsomal prostaglandin E₂ synthase-1 by the anti-carcinogenic and anti-inflammatory agent embelin

scientific article published on 24 April 2013

Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2.

scientific article

Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

scientific article

Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine

scientific article

Predicting drug metabolism induction in silico

scientific article published on January 2006

Prenylated Stilbenoids Affect Inflammation by Inhibiting the NF-κB/AP-1 Signaling Pathway and Cyclooxygenases and Lipoxygenase

scientific article published on 03 July 2019

Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2.

scientific article published on 8 April 2015

Redox and Non-Redox Mechanism ofIn VitroCyclooxygenase Inhibition by Natural Quinones

scientific article published on 15 December 2011

Reprint of "In silico methods in the discovery of endocrine disrupting chemicals".

scientific article published on 17 August 2015

Selective inhibition of 11beta-hydroxysteroid dehydrogenase 1 by 18alpha-glycyrrhetinic acid but not 18beta-glycyrrhetinic acid

scientific article (publication date: February 2009)

Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein

scientific article published on 5 February 2008

Synthesis and biological analysis of benzazol-2-yl piperazine sulfonamides as 11β-hydroxysteroid dehydrogenase 1 inhibitors

scientific article published on 31 July 2013

Synthesis of new 4-phenylpyrimidine-2(1 H )-thiones and their potency to inhibit COX-1 and COX-2

scientific article published on 10 July 2015

Synthesis, Biological Evaluation and Structure-Activity Relationships of Diflapolin Analogues as Dual sEH/FLAP Inhibitors

Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana ⬇️

scientific article

Tetra- and pentacyclic triterpene acids from the ancient anti-inflammatory remedy frankincense as inhibitors of microsomal prostaglandin E(2) synthase-1

scientific article

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery

scientific article

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

scientific article

The anabolic androgenic steroid fluoxymesterone inhibits 11β-hydroxysteroid dehydrogenase 2-dependent glucocorticoid inactivation

scientific article

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening

scientific article published on June 2006

The identification of ligand features essential for PXR activation by pharmacophore modeling

scientific article

Virtual screening against obesity

scientific article published on January 2011

Virtual screening as a strategy for the identification of xenobiotics disrupting corticosteroid action

scientific article

Why drugs fail--a study on side effects in new chemical entities.

scientific article

Why is 11beta-hydroxysteroid dehydrogenase type 1 facing the endoplasmic reticulum lumen? Physiological relevance of the membrane topology of 11beta-HSD1.

scientific article

List of works by Daniela Schuster

11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches

3D pharmacophores as tools for activity profiling

A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling

Anti-inflammatory Activity of Natural Geranylated Flavonoids: Cyclooxygenase and Lipoxygenase Inhibitory Properties and Proteomic Analysis

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

Carbonyl reduction of triadimefon by human and rodent 11β-hydroxysteroid dehydrogenase 1.

Catechol alkenyls from Semecarpus anacardium: acetylcholinesterase inhibition and binding mode predictions

Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2.

Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species

Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gamma

Development and Validation of an In Silico P450 Profiler Based on Pharmacophore Models

Development of anti-viral agents using molecular modeling and virtual screening techniques

Dihydrochalcone Glucosides from the Subaerial Parts of Thonningia sanguinea and Their in Vitro PTP1B Inhibitory Activities

Discovery and resupply of pharmacologically active plant-derived natural products: A review ⬇️

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

Discovery of depsides and depsidones from lichen as potent inhibitors of microsomal prostaglandin E2 synthase-1 using pharmacophore models

Discovery of new liver X receptor agonists by pharmacophore modeling and shape-based virtual screening

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening

Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening

Discovery of novel, non-acidic mPGES-1 inhibitors by virtual screening with a multistep protocol

Dual Inhibitory Action of a Novel AKR1C3 Inhibitor on Both Full-Length AR and the Variant AR-V7 in Enzalutamide Resistant Metastatic Castration Resistant Prostate Cancer

Elucidation of the molecular mechanism and the efficacy in vivo of a novel 1,4-benzoquinone that inhibits 5-lipoxygenase.

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists

Experimentally validated HERG pharmacophore models as cardiotoxicity prediction tools

Exploration of Long-Chain Vitamin E Metabolites for the Discovery of a Highly Potent, Orally Effective, and Metabolically Stable 5-LOX Inhibitor that Limits Inflammation

Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction

Fluoxymesterone inhibits glucocorticoid inactivation

Formation of threohydrobupropion from bupropion is dependent on 11β-hydroxysteroid dehydrogenase 1.

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Honokiol and Magnolol: Insights into Their Antidermatophytic Effects

Honokiol: a non-adipogenic PPARγ agonist from nature

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Human Ether-à-go-go Related Gene (hERG) Channel Blocking Aporphine Alkaloids from Lotus Leaves and Their Quantitative Analysis in Dietary Weight Loss Supplements

Identification of bioactive natural products by pharmacophore-based virtual screening

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

Identification of isosilybin a from milk thistle seeds as an agonist of peroxisome proliferator-activated receptor gamma

Identification of novel liver X receptor activators by structure-based modeling

Identification of plumericin as a potent new inhibitor of the NF-κB pathway with anti-inflammatory activity in vitro and in vivo

Identification of the fungicide epoxiconazole by virtual screening and biological assessment as inhibitor of human 11β-hydroxylase and aldosterone synthase

Impact of wines and wine constituents on cyclooxygenase-1, cyclooxygenase-2, and 5-lipoxygenase catalytic activity.

Impaired oxidoreduction by 11β-hydroxysteroid dehydrogenase 1 results in the accumulation of 7-oxolithocholic acid

In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3.

In silico methods in the discovery of endocrine disrupting chemicals

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens ⬇️

Inhibition of in vitro leukotriene B4 biosynthesis in human neutrophil granulocytes and docking studies of natural quinones

Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase

Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

Leoligin, the major lignan from Edelweiss, inhibits 3-hydroxy-3-methyl-glutaryl-CoA reductase and reduces cholesterol levels in ApoE-/- mice.

Ligand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 inhibitors

Lignans from Carthamus tinctorius suppress tryptophan breakdown via indoleamine 2,3-dioxygenase

Linked magnolol dimer as a selective PPARγ agonist - Structure-based rational design, synthesis, and bioactivity evaluation

Magnolol dimer-derived fragments as PPARγ-selective probes

Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): a review

New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening†

Pharmacological profile and efficiency in vivo of diflapolin, the first dual inhibitor of 5-lipoxygenase-activating protein and soluble epoxide hydrolase

Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations.

Pharmacophore Modeling, Virtual Screening, and in Vitro Testing Reveal Haloperidol, Eprazinone, and Fenbutrazate as Neurokinin Receptors Ligands

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors

Pharmacophore modeling and parallel screening for PPAR ligands

Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)

Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio

Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Pharmacophore-based discovery of FXR-agonists. Part II: identification of bioactive triterpenes from Ganoderma lucidum

Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor

Pharmacophore-based virtual screening as a prioritization tool to assess mechanism-based cardiotoxic effects of small organic molecules

Pharmacophore-based virtual screening in the search for endocrine disrupting chemicals—Successful case studies

Pistacia lentiscus Oleoresin: Virtual Screening and Identification of Masticadienonic and Isomasticadienonic Acids as Inhibitors of 11β-Hydroxysteroid Dehydrogenase 1.

Polyacetylenes from Notopterygium incisum--new selective partial agonists of peroxisome proliferator-activated receptor-gamma ⬇️

Polyacetylenes from Oplopanax horridus and Panax ginseng: Relationship between Structure and PPARγ Activation